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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/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-38bd3786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-38bd3786/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 12 nucleotides chain B contains 12 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474920 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.222 local terms energy: -53.333143 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 20.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.629622 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.695 local terms energy: -74.971730 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 44.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477284 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.196 local terms energy: -53.517652 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 29.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.139327 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -25.823 Base-Backbone interact. energy: -1.005 local terms energy: -63.596912 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 25.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191898 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.266 local terms energy: -58.518393 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 16.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037249 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.167 local terms energy: -61.987710 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.848661 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -33.506 Base-Backbone interact. energy: -0.032 local terms energy: -58.221630 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 41.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.492599 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -23.048 Base-Backbone interact. energy: 1.120 local terms energy: -45.848986 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 32.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715700 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.056 local terms energy: -59.382889 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.385429 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.355 local terms energy: -52.433543 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 22.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762899 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.515 local terms energy: -64.753519 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 22.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -125.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.879855 (E_RNA) where: Base-Base interactions energy: -77.839 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.234 local terms energy: -60.029593 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -123.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863089 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.758 local terms energy: -53.329777 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: 0.033 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931422 (E_RNA) where: Base-Base interactions energy: -65.545 where: short stacking energy: -25.417 Base-Backbone interact. energy: -0.030 local terms energy: -50.356792 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.175807 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.943 local terms energy: -53.506394 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.445559 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -20.953 Base-Backbone interact. energy: 1.463 local terms energy: -45.432598 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 19.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.768404 (E_RNA) where: Base-Base interactions energy: -111.604 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.192 local terms energy: -69.686722 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.704028 (E_RNA) where: Base-Base interactions energy: -82.744 where: short stacking energy: -39.448 Base-Backbone interact. energy: 0.128 local terms energy: -65.423589 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -132.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.259337 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.229 local terms energy: -63.272554 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.628920 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.269 local terms energy: -67.617643 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -125.278114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138112 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.684 local terms energy: -54.610171 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632969 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.835 local terms energy: -37.385895 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -134.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.983850 (E_RNA) where: Base-Base interactions energy: -93.724 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.225 local terms energy: -44.034663 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.044206 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -13.573 Base-Backbone interact. energy: -0.800 local terms energy: -53.937017 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959719 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.189 local terms energy: -71.778878 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -130.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.895974 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -38.154 Base-Backbone interact. energy: 0.463 local terms energy: -61.643290 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -159.442122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.442122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.549860 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.351 local terms energy: -61.555721 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -144.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.684439 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.093 local terms energy: -61.357822 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090077 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -20.598 Base-Backbone interact. energy: -0.261 local terms energy: -45.818905 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154208 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.494 local terms energy: -54.900775 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508215 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.619 local terms energy: -41.220803 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -85.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401736 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -11.620 Base-Backbone interact. energy: -0.392 local terms energy: -44.594363 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448592 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.074 local terms energy: -63.052665 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -148.861909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.861909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.876876 (E_RNA) where: Base-Base interactions energy: -101.591 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.864 local terms energy: -53.869445 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -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: 5 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -165.557346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.557346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.239530 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -53.216 Base-Backbone interact. energy: 0.202 local terms energy: -58.827270 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530608 (E_RNA) where: Base-Base interactions energy: -129.124 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.005 local terms energy: -53.676781 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008095 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.309 local terms energy: -59.395924 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -99.705649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.026414 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.433 local terms energy: -52.864853 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 14.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -102.277090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.691625 (E_RNA) where: Base-Base interactions energy: -68.188 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.162 local terms energy: -45.341189 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551320 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.128 local terms energy: -75.096050 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -165.524883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.524883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.512265 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.322 local terms energy: -59.665599 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -149.690900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.310347 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -48.578 Base-Backbone interact. energy: 5.450 local terms energy: -55.351911 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331128 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.281 local terms energy: -66.330460 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -161.758767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.527485 (E_RNA) where: Base-Base interactions energy: -122.203 where: short stacking energy: -49.870 Base-Backbone interact. energy: -0.213 local terms energy: -52.809986 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -130.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.846665 (E_RNA) where: Base-Base interactions energy: -84.940 where: short stacking energy: -36.556 Base-Backbone interact. energy: 0.513 local terms energy: -52.419912 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -96.569115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.363479 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -21.504 Base-Backbone interact. energy: 1.539 local terms energy: -53.916301 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629719 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -60.783 Base-Backbone interact. energy: 1.340 local terms energy: -68.892416 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -187.787073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.787073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.633329 (E_RNA) where: Base-Base interactions energy: -114.290 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.089 local terms energy: -79.908513 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -197.836853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052576 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -51.468 Base-Backbone interact. energy: -0.519 local terms energy: -66.916150 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -163.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.385639 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.158 local terms energy: -62.726532 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -167.209333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.209333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.744660 (E_RNA) where: Base-Base interactions energy: -113.383 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.164 local terms energy: -61.590505 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -122.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.476895 (E_RNA) where: Base-Base interactions energy: -74.207 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.122 local terms energy: -57.674586 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -123.781074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.969633 (E_RNA) where: Base-Base interactions energy: -59.746 where: short stacking energy: -22.029 Base-Backbone interact. energy: -0.304 local terms energy: -67.919114 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384080 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -12.030 Base-Backbone interact. energy: 1.264 local terms energy: -43.269705 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463858 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.147 local terms energy: -73.834547 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734280 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.026 local terms energy: -69.217073 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -179.735463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.735463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.961238 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -46.049 Base-Backbone interact. energy: 2.409 local terms energy: -63.982336 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -154.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746240 (E_RNA) where: Base-Base interactions energy: -99.373 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.183 local terms energy: -59.190609 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 4.016 (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: 5 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -171.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.963787 (E_RNA) where: Base-Base interactions energy: -115.256 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.389 local terms energy: -59.850847 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -150.456389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.034522 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -22.825 Base-Backbone interact. energy: -0.099 local terms energy: -68.056473 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -134.751876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.683204 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.128 local terms energy: -63.922469 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743626 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.303 local terms energy: -49.534288 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -213.475957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.475957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.752838 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.090 local terms energy: -74.829928 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -226.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.527687 (E_RNA) where: Base-Base interactions energy: -144.791 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.120 local terms energy: -82.616574 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -179.587703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.587703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.771820 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.150 local terms energy: -63.136243 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -151.191413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.091050 (E_RNA) where: Base-Base interactions energy: -89.659 where: short stacking energy: -33.868 Base-Backbone interact. energy: 0.554 local terms energy: -68.070906 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -181.794668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.794668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.461925 (E_RNA) where: Base-Base interactions energy: -122.921 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.174 local terms energy: -62.099318 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -152.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171578 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -33.071 Base-Backbone interact. energy: -0.194 local terms energy: -54.837024 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -120.895481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.895481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.157402 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -37.810 Base-Backbone interact. energy: 2.616 local terms energy: -51.313938 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -99.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752811 (E_RNA) where: Base-Base interactions energy: -56.670 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.163 local terms energy: -51.918974 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -207.313227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208302 (E_RNA) where: Base-Base interactions energy: -132.474 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.204 local terms energy: -77.836377 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -218.584474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868522 (E_RNA) where: Base-Base interactions energy: -142.594 where: short stacking energy: -56.481 Base-Backbone interact. energy: 0.121 local terms energy: -76.394816 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -180.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.026080 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -50.667 Base-Backbone interact. energy: -0.098 local terms energy: -68.880861 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -173.078897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.078897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.899611 (E_RNA) where: Base-Base interactions energy: -113.092 where: short stacking energy: -41.326 Base-Backbone interact. energy: 0.786 local terms energy: -66.172799 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -165.283793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.283793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.302124 (E_RNA) where: Base-Base interactions energy: -113.655 where: short stacking energy: -45.627 Base-Backbone interact. energy: -0.266 local terms energy: -53.381031 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -2.263 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 2.018 (S_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: 11 Temperature: 1.221429 Total energy: -139.396388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.396388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.330667 (E_RNA) where: Base-Base interactions energy: -101.753 where: short stacking energy: -45.609 Base-Backbone interact. energy: -0.262 local terms energy: -47.315661 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 9.934 (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: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -124.492404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.492404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.153533 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.390 local terms energy: -55.415778 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155368 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -17.993 Base-Backbone interact. energy: -0.817 local terms energy: -59.230489 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -223.997341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.997341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830802 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.244 local terms energy: -80.063450 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -208.757888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.757888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.077171 (E_RNA) where: Base-Base interactions energy: -139.361 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.154 local terms energy: -71.748503 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -189.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.014130 (E_RNA) where: Base-Base interactions energy: -124.585 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.124 local terms energy: -67.304778 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 2.834 (S_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: 12 Temperature: 1.092857 Total energy: -181.777828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.777828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924237 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.110 local terms energy: -58.336043 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -152.666021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.666021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.893810 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.452 local terms energy: -61.636532 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 4.228 (S_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: 12 Temperature: 1.221429 Total energy: -148.854934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.854934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.079876 (E_RNA) where: Base-Base interactions energy: -94.049 where: short stacking energy: -43.503 Base-Backbone interact. energy: -0.285 local terms energy: -65.169963 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -123.149729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.236939 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.544 local terms energy: -58.542190 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -129.712139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.322469 (E_RNA) where: Base-Base interactions energy: -78.725 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.342 local terms energy: -57.861244 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -217.572427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916788 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.431 local terms energy: -85.437862 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -207.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166536 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.200 local terms energy: -77.360212 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -182.014748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.932067 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -53.548 Base-Backbone interact. energy: -0.582 local terms energy: -65.409750 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -8.807 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: 5 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -183.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.810439 (E_RNA) where: Base-Base interactions energy: -131.479 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.474 local terms energy: -58.995811 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -10.012 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -150.940440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.940440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.406727 (E_RNA) where: Base-Base interactions energy: -94.038 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.310 local terms energy: -58.059030 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -150.532688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.496822 (E_RNA) where: Base-Base interactions energy: -106.537 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.174 local terms energy: -47.785751 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 3.964 (S_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: 13 Temperature: 1.285714 Total energy: -115.226435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.226435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.991456 (E_RNA) where: Base-Base interactions energy: -86.497 where: short stacking energy: -21.649 Base-Backbone interact. energy: -0.449 local terms energy: -36.161551 where: bonds (distance) C4'-P energy: -7.152 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: 0.413 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -124.568011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.031049 (E_RNA) where: Base-Base interactions energy: -79.768 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.098 local terms energy: -52.931457 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -214.392122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.392122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.680644 (E_RNA) where: Base-Base interactions energy: -136.336 where: short stacking energy: -58.676 Base-Backbone interact. energy: -0.220 local terms energy: -79.266957 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -211.402838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.822949 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -51.532 Base-Backbone interact. energy: 0.424 local terms energy: -73.941387 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -187.596983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.596983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.574446 (E_RNA) where: Base-Base interactions energy: -124.470 where: short stacking energy: -39.926 Base-Backbone interact. energy: -0.083 local terms energy: -67.990575 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -187.669890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.669890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453629 (E_RNA) where: Base-Base interactions energy: -121.777 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.058 local terms energy: -68.249626 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -144.953656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.953656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.837950 (E_RNA) where: Base-Base interactions energy: -90.835 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.534 local terms energy: -59.469616 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 5.884 (S_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: 14 Temperature: 1.221429 Total energy: -146.614144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.614144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.038416 (E_RNA) where: Base-Base interactions energy: -98.656 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.303 local terms energy: -54.079228 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 6.424 (S_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: 14 Temperature: 1.285714 Total energy: -155.142949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.142949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.922386 (E_RNA) where: Base-Base interactions energy: -111.934 where: short stacking energy: -49.295 Base-Backbone interact. energy: -0.107 local terms energy: -53.946411 where: bonds (distance) C4'-P energy: -5.802 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -136.969365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.969365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.834787 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -34.342 Base-Backbone interact. energy: -0.520 local terms energy: -55.202151 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -219.030699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356631 (E_RNA) where: Base-Base interactions energy: -139.200 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.166 local terms energy: -81.653883 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -211.918856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.918856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.148048 (E_RNA) where: Base-Base interactions energy: -140.130 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.230 local terms energy: -72.334358 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -181.454883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.454883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.574625 (E_RNA) where: Base-Base interactions energy: -116.051 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.479 local terms energy: -71.097476 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -183.808965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.192951 (E_RNA) where: Base-Base interactions energy: -121.575 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.083 local terms energy: -64.534620 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -138.304640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.304640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.909573 (E_RNA) where: Base-Base interactions energy: -97.509 where: short stacking energy: -26.029 Base-Backbone interact. energy: 0.616 local terms energy: -44.016418 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -4.259 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -173.870053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.870053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332978 (E_RNA) where: Base-Base interactions energy: -111.938 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.050 local terms energy: -66.504901 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 4.463 (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: 3 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -144.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969678 (E_RNA) where: Base-Base interactions energy: -96.884 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.630 local terms energy: -51.455756 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -4.925 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -131.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.605988 (E_RNA) where: Base-Base interactions energy: -87.184 where: short stacking energy: -36.079 Base-Backbone interact. energy: 0.541 local terms energy: -50.675322 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -218.600918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.600918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.791443 (E_RNA) where: Base-Base interactions energy: -136.258 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.116 local terms energy: -83.053363 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -220.301607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.301607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.728463 (E_RNA) where: Base-Base interactions energy: -135.526 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.193 local terms energy: -87.009159 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -190.673233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.673233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.928618 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.353 local terms energy: -67.168864 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -184.688113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.688113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.533062 (E_RNA) where: Base-Base interactions energy: -118.320 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.071 local terms energy: -71.076329 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -160.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.617603 (E_RNA) where: Base-Base interactions energy: -109.372 where: short stacking energy: -39.122 Base-Backbone interact. energy: -0.210 local terms energy: -57.875064 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -129.301731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.301731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.827759 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.312 local terms energy: -42.227234 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -2.090 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -134.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.995441 (E_RNA) where: Base-Base interactions energy: -88.095 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.325 local terms energy: -52.412373 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -137.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.900001 (E_RNA) where: Base-Base interactions energy: -82.980 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.345 local terms energy: -56.574378 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -233.919101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.919101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.530835 (E_RNA) where: Base-Base interactions energy: -145.859 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.095 local terms energy: -88.577527 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -216.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.950175 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.083 local terms energy: -74.318128 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -188.105274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.105274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.407612 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.401 local terms energy: -67.110158 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -172.114421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.114421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.063889 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.169 local terms energy: -62.162416 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -162.132059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.132059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.442651 (E_RNA) where: Base-Base interactions energy: -108.564 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.256 local terms energy: -60.622077 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -160.089496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.349384 (E_RNA) where: Base-Base interactions energy: -105.506 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.613 local terms energy: -58.230378 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 4.260 (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: 2 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -101.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.101199 (E_RNA) where: Base-Base interactions energy: -68.683 where: short stacking energy: -17.369 Base-Backbone interact. energy: -0.324 local terms energy: -38.094084 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -141.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.198478 (E_RNA) where: Base-Base interactions energy: -97.786 where: short stacking energy: -42.528 Base-Backbone interact. energy: 0.687 local terms energy: -51.264422 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -210.370280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.685440 (E_RNA) where: Base-Base interactions energy: -141.917 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.045 local terms energy: -68.723204 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -220.613136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.407309 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.045 local terms energy: -82.321317 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -190.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.937096 (E_RNA) where: Base-Base interactions energy: -119.538 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.374 local terms energy: -72.955664 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -169.288154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.288154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.364647 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -40.307 Base-Backbone interact. energy: 0.558 local terms energy: -67.285796 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -177.411542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.411542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872498 (E_RNA) where: Base-Base interactions energy: -116.786 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.173 local terms energy: -64.737768 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -167.561602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.561602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.015962 (E_RNA) where: Base-Base interactions energy: -109.212 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.630 local terms energy: -61.923821 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -154.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.740936 (E_RNA) where: Base-Base interactions energy: -101.409 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.167 local terms energy: -55.557324 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -76.446833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.446833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312102 (E_RNA) where: Base-Base interactions energy: -46.639 where: short stacking energy: -13.132 Base-Backbone interact. energy: -1.072 local terms energy: -36.601185 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -5.041 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -209.285550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.285550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.460309 (E_RNA) where: Base-Base interactions energy: -132.400 where: short stacking energy: -53.503 Base-Backbone interact. energy: -0.152 local terms energy: -78.865134 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -218.435078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.435078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.776997 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.273 local terms energy: -76.716957 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -189.946685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.359960 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -40.809 Base-Backbone interact. energy: 1.389 local terms energy: -72.929506 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -180.258395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.258395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.098002 (E_RNA) where: Base-Base interactions energy: -119.991 where: short stacking energy: -41.026 Base-Backbone interact. energy: -0.205 local terms energy: -63.901942 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -170.307065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.307065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.054639 (E_RNA) where: Base-Base interactions energy: -110.986 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.019 local terms energy: -65.049755 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -164.012873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.012873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.436056 (E_RNA) where: Base-Base interactions energy: -109.464 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.175 local terms energy: -59.022813 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -148.687628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.687628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.910414 (E_RNA) where: Base-Base interactions energy: -92.036 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.347 local terms energy: -57.526940 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -103.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.663920 (E_RNA) where: Base-Base interactions energy: -62.373 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.299 local terms energy: -55.610376 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -212.600526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.600526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.049600 (E_RNA) where: Base-Base interactions energy: -136.240 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.315 local terms energy: -77.244925 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -204.888854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.700455 (E_RNA) where: Base-Base interactions energy: -138.882 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.421 local terms energy: -66.771474 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.812 (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: 4 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -186.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.563031 (E_RNA) where: Base-Base interactions energy: -129.238 where: short stacking energy: -48.070 Base-Backbone interact. energy: -0.128 local terms energy: -63.188965 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -193.077712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.077712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.755017 (E_RNA) where: Base-Base interactions energy: -134.169 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.283 local terms energy: -62.303416 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -161.271575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.271575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.177092 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -34.508 Base-Backbone interact. energy: 0.076 local terms energy: -54.614326 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -142.205263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.205263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.027841 (E_RNA) where: Base-Base interactions energy: -91.068 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.042 local terms energy: -55.094417 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -162.567484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.567484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.986339 (E_RNA) where: Base-Base interactions energy: -105.563 where: short stacking energy: -35.255 Base-Backbone interact. energy: -0.372 local terms energy: -58.051413 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -93.278796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.278796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.307309 (E_RNA) where: Base-Base interactions energy: -56.061 where: short stacking energy: -14.895 Base-Backbone interact. energy: 0.837 local terms energy: -49.451585 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -202.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.016556 (E_RNA) where: Base-Base interactions energy: -128.656 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.159 local terms energy: -75.150549 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.377 (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: 7 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -199.766152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.516233 (E_RNA) where: Base-Base interactions energy: -128.243 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.151 local terms energy: -72.211678 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -191.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.531067 (E_RNA) where: Base-Base interactions energy: -126.864 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.140 local terms energy: -71.521686 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -186.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.866418 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -48.196 Base-Backbone interact. energy: -0.234 local terms energy: -65.779389 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -150.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658527 (E_RNA) where: Base-Base interactions energy: -101.988 where: short stacking energy: -34.250 Base-Backbone interact. energy: -0.136 local terms energy: -51.440437 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -156.162843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.576609 (E_RNA) where: Base-Base interactions energy: -103.784 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.054 local terms energy: -58.503721 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -180.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.913539 (E_RNA) where: Base-Base interactions energy: -109.467 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.251 local terms energy: -73.359669 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -102.109251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.109251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855832 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -19.232 Base-Backbone interact. energy: -0.166 local terms energy: -63.949937 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -219.642711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.642711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.178722 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.290 local terms energy: -77.970635 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -225.783874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.783874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.952466 (E_RNA) where: Base-Base interactions energy: -142.300 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.569 local terms energy: -83.082602 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -185.624945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.624945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684969 (E_RNA) where: Base-Base interactions energy: -122.091 where: short stacking energy: -44.864 Base-Backbone interact. energy: 0.233 local terms energy: -68.827502 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -165.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.914128 (E_RNA) where: Base-Base interactions energy: -106.176 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.106 local terms energy: -62.631784 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -8.150 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -175.704030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.704030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.766768 (E_RNA) where: Base-Base interactions energy: -124.465 where: short stacking energy: -43.906 Base-Backbone interact. energy: -0.093 local terms energy: -56.919331 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -169.762956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.762956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.996804 (E_RNA) where: Base-Base interactions energy: -107.737 where: short stacking energy: -40.722 Base-Backbone interact. energy: 0.206 local terms energy: -65.465861 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -175.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.443557 (E_RNA) where: Base-Base interactions energy: -116.627 where: short stacking energy: -38.043 Base-Backbone interact. energy: -0.204 local terms energy: -59.613293 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -115.961914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.961914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.389265 (E_RNA) where: Base-Base interactions energy: -76.523 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.193 local terms energy: -46.206084 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -3.610 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -211.538764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.538764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.860967 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.295 local terms energy: -69.889574 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -207.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.078285 (E_RNA) where: Base-Base interactions energy: -132.839 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.913 local terms energy: -74.325849 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -17.342 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -172.718450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.718450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.238176 (E_RNA) where: Base-Base interactions energy: -114.345 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.041 local terms energy: -60.258787 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -184.998879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.998879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.258858 (E_RNA) where: Base-Base interactions energy: -121.228 where: short stacking energy: -49.779 Base-Backbone interact. energy: -0.378 local terms energy: -69.901095 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -180.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.932940 (E_RNA) where: Base-Base interactions energy: -119.690 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.139 local terms energy: -63.533358 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -183.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.099181 (E_RNA) where: Base-Base interactions energy: -126.971 where: short stacking energy: -54.816 Base-Backbone interact. energy: 1.838 local terms energy: -62.966382 where: bonds (distance) C4'-P energy: -5.715 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -158.662525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.222090 (E_RNA) where: Base-Base interactions energy: -107.090 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.119 local terms energy: -55.012805 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -112.681480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.681480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.697465 (E_RNA) where: Base-Base interactions energy: -77.298 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.269 local terms energy: -44.128958 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -8.529 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -219.775931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.775931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.875440 (E_RNA) where: Base-Base interactions energy: -145.463 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.359 local terms energy: -74.052750 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -227.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643247 (E_RNA) where: Base-Base interactions energy: -143.407 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.282 local terms energy: -84.102091 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -193.365259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.365259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.822420 (E_RNA) where: Base-Base interactions energy: -129.674 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.006 local terms energy: -67.899415 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -173.593097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.593097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.376908 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -34.249 Base-Backbone interact. energy: -0.411 local terms energy: -61.678093 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 2.784 (S_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: 24 Temperature: 1.157143 Total energy: -187.928819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.928819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.287703 (E_RNA) where: Base-Base interactions energy: -123.536 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.453 local terms energy: -64.299353 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -175.346514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.346514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.283834 (E_RNA) where: Base-Base interactions energy: -115.693 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.150 local terms energy: -61.668415 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -137.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.068716 (E_RNA) where: Base-Base interactions energy: -84.055 where: short stacking energy: -30.044 Base-Backbone interact. energy: -0.058 local terms energy: -58.970646 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -111.450026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.450026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.017276 (E_RNA) where: Base-Base interactions energy: -81.730 where: short stacking energy: -31.147 Base-Backbone interact. energy: 0.161 local terms energy: -41.597019 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -6.623 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -212.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951962 (E_RNA) where: Base-Base interactions energy: -141.577 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.396 local terms energy: -70.978775 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -229.450434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.594110 (E_RNA) where: Base-Base interactions energy: -141.109 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.318 local terms energy: -88.166320 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -198.433424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.433424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898197 (E_RNA) where: Base-Base interactions energy: -130.286 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.055 local terms energy: -71.955366 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -170.508467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.343771 (E_RNA) where: Base-Base interactions energy: -115.497 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.428 local terms energy: -56.418031 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -187.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.750333 (E_RNA) where: Base-Base interactions energy: -117.722 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.330 local terms energy: -69.697926 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -3.775 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -166.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.821567 (E_RNA) where: Base-Base interactions energy: -119.729 where: short stacking energy: -44.800 Base-Backbone interact. energy: 1.424 local terms energy: -51.756573 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -4.014 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -143.091137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.856695 (E_RNA) where: Base-Base interactions energy: -98.466 where: short stacking energy: -34.183 Base-Backbone interact. energy: -0.836 local terms energy: -50.256979 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.013327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.166458 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.219 local terms energy: -57.119550 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -225.759324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.636566 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -56.393 Base-Backbone interact. energy: 0.857 local terms energy: -92.181291 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -208.710130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.710130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.567348 (E_RNA) where: Base-Base interactions energy: -140.013 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.191 local terms energy: -70.362969 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -211.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.916691 (E_RNA) where: Base-Base interactions energy: -139.031 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.517 local terms energy: -75.076052 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -152.643004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.643004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.249765 (E_RNA) where: Base-Base interactions energy: -107.334 where: short stacking energy: -39.310 Base-Backbone interact. energy: 2.321 local terms energy: -56.236664 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -191.743516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.743516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.248107 (E_RNA) where: Base-Base interactions energy: -120.123 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.277 local terms energy: -72.848470 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -135.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.083390 (E_RNA) where: Base-Base interactions energy: -84.794 where: short stacking energy: -29.866 Base-Backbone interact. energy: 2.671 local terms energy: -59.961238 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -127.340296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.340296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295278 (E_RNA) where: Base-Base interactions energy: -76.880 where: short stacking energy: -31.306 Base-Backbone interact. energy: -0.077 local terms energy: -56.338259 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -126.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.854764 (E_RNA) where: Base-Base interactions energy: -90.863 where: short stacking energy: -25.180 Base-Backbone interact. energy: -0.670 local terms energy: -45.322502 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -1.444 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -225.554381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.554381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.613611 (E_RNA) where: Base-Base interactions energy: -147.739 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.291 local terms energy: -77.583121 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -209.076530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.076530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.393842 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.222 local terms energy: -77.482229 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -196.886097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.583694 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.123 local terms energy: -63.670190 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -185.381888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.923304 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -50.965 Base-Backbone interact. energy: 0.805 local terms energy: -66.424769 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -14.658 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -165.737100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.737100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.867446 (E_RNA) where: Base-Base interactions energy: -108.964 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.681 local terms energy: -59.221528 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -146.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.768130 (E_RNA) where: Base-Base interactions energy: -90.447 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.280 local terms energy: -61.015628 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -126.571379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.571379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.328969 (E_RNA) where: Base-Base interactions energy: -90.763 where: short stacking energy: -23.382 Base-Backbone interact. energy: -0.700 local terms energy: -38.992257 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -9.940 flat angles P-C4'-P energy: -1.692 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -130.035484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.035484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.761663 (E_RNA) where: Base-Base interactions energy: -88.460 where: short stacking energy: -29.293 Base-Backbone interact. energy: -0.872 local terms energy: -51.429894 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -219.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.946595 (E_RNA) where: Base-Base interactions energy: -143.966 where: short stacking energy: -61.590 Base-Backbone interact. energy: 0.616 local terms energy: -76.663963 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -204.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.972929 (E_RNA) where: Base-Base interactions energy: -135.341 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.323 local terms energy: -71.841845 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -196.700689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.700689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.993175 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.555 local terms energy: -65.820060 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -182.334365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.334365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.470373 (E_RNA) where: Base-Base interactions energy: -116.994 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.550 local terms energy: -65.925810 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -170.249387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.249387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.208242 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.597 local terms energy: -63.887408 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -147.360101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.360101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.958671 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.317 local terms energy: -47.081800 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -151.701959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.701959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.367750 (E_RNA) where: Base-Base interactions energy: -94.649 where: short stacking energy: -26.128 Base-Backbone interact. energy: 0.211 local terms energy: -59.521397 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -88.113959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.113959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.043245 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -15.474 Base-Backbone interact. energy: -0.799 local terms energy: -42.822968 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 10.929 (S_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: 29 Temperature: 0.900000 Total energy: -202.821401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.821401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.293953 (E_RNA) where: Base-Base interactions energy: -133.957 where: short stacking energy: -54.400 Base-Backbone interact. energy: 0.832 local terms energy: -70.168235 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -14.467 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -212.582642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.643265 (E_RNA) where: Base-Base interactions energy: -135.023 where: short stacking energy: -64.691 Base-Backbone interact. energy: -0.540 local terms energy: -80.079398 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -197.298308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.298308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.213507 (E_RNA) where: Base-Base interactions energy: -124.469 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.065 local terms energy: -73.855449 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -168.637125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875373 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.399 local terms energy: -62.320685 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -188.013196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.294382 (E_RNA) where: Base-Base interactions energy: -122.592 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.336 local terms energy: -65.365782 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -164.097658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.097658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.597519 (E_RNA) where: Base-Base interactions energy: -99.285 where: short stacking energy: -39.658 Base-Backbone interact. energy: -0.214 local terms energy: -67.098639 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -141.697625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.697625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.368958 (E_RNA) where: Base-Base interactions energy: -97.838 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.109 local terms energy: -53.291973 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -103.274317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.744723 (E_RNA) where: Base-Base interactions energy: -58.969 where: short stacking energy: -24.806 Base-Backbone interact. energy: 0.414 local terms energy: -51.189655 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -217.406317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.543195 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.336 local terms energy: -77.491567 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -16.892 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -217.680781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.680781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.728082 (E_RNA) where: Base-Base interactions energy: -142.972 where: short stacking energy: -56.614 Base-Backbone interact. energy: 0.015 local terms energy: -75.188692 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -212.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.734338 (E_RNA) where: Base-Base interactions energy: -148.751 where: short stacking energy: -62.135 Base-Backbone interact. energy: 0.188 local terms energy: -64.171085 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -159.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.177339 (E_RNA) where: Base-Base interactions energy: -106.338 where: short stacking energy: -46.234 Base-Backbone interact. energy: -0.174 local terms energy: -57.665689 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -196.429038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.429038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.223297 (E_RNA) where: Base-Base interactions energy: -130.147 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.328 local terms energy: -66.748087 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -149.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406574 (E_RNA) where: Base-Base interactions energy: -100.321 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.381 local terms energy: -50.759934 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -139.994808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.994808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.178827 (E_RNA) where: Base-Base interactions energy: -88.983 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.022 local terms energy: -57.871915 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -130.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.871320 (E_RNA) where: Base-Base interactions energy: -87.019 where: short stacking energy: -34.914 Base-Backbone interact. energy: 0.855 local terms energy: -53.817486 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -217.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997129 (E_RNA) where: Base-Base interactions energy: -137.998 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.116 local terms energy: -82.882836 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 3.625 (S_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: 31 Temperature: 0.964286 Total energy: -214.475075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.058381 (E_RNA) where: Base-Base interactions energy: -136.856 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.278 local terms energy: -77.924370 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -195.382470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.382470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.274914 (E_RNA) where: Base-Base interactions energy: -130.627 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.231 local terms energy: -68.665153 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -182.042763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.042763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.493995 (E_RNA) where: Base-Base interactions energy: -119.575 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.341 local terms energy: -63.577743 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -166.635911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.635911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.394906 (E_RNA) where: Base-Base interactions energy: -116.957 where: short stacking energy: -49.555 Base-Backbone interact. energy: 0.457 local terms energy: -54.894379 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -157.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.569056 (E_RNA) where: Base-Base interactions energy: -102.692 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.656 local terms energy: -61.375031 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -167.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.584540 (E_RNA) where: Base-Base interactions energy: -104.654 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.438 local terms energy: -64.089435 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -103.434698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.434698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.958686 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -17.251 Base-Backbone interact. energy: -0.246 local terms energy: -61.215746 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -216.151600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.151600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.387554 (E_RNA) where: Base-Base interactions energy: -146.241 where: short stacking energy: -60.874 Base-Backbone interact. energy: -1.050 local terms energy: -71.364330 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -207.719431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.719431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.712826 (E_RNA) where: Base-Base interactions energy: -134.565 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.214 local terms energy: -74.933703 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -14.924 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -201.617053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.617053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.946063 (E_RNA) where: Base-Base interactions energy: -131.528 where: short stacking energy: -53.491 Base-Backbone interact. energy: 0.391 local terms energy: -72.809075 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -178.067528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.067528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.112624 (E_RNA) where: Base-Base interactions energy: -109.908 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.527 local terms energy: -68.677783 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -159.401531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.484876 (E_RNA) where: Base-Base interactions energy: -101.079 where: short stacking energy: -41.634 Base-Backbone interact. energy: -0.455 local terms energy: -61.046360 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -157.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.908976 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.262 local terms energy: -59.587166 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -160.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.794992 (E_RNA) where: Base-Base interactions energy: -114.954 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.474 local terms energy: -53.958881 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -137.822465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.822465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.643969 (E_RNA) where: Base-Base interactions energy: -94.197 where: short stacking energy: -22.221 Base-Backbone interact. energy: -0.524 local terms energy: -45.971390 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -215.226114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.226114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.330367 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.217 local terms energy: -74.421526 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -204.011153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.011153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.536411 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.257 local terms energy: -71.317707 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -202.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.005701 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.211 local terms energy: -73.475212 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -158.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.914742 (E_RNA) where: Base-Base interactions energy: -105.733 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.331 local terms energy: -53.850622 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -196.063617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.463657 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.556 local terms energy: -74.744320 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -174.396622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.396622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.573490 (E_RNA) where: Base-Base interactions energy: -110.171 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.434 local terms energy: -68.504682 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -10.282 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -164.927616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.927616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.420311 (E_RNA) where: Base-Base interactions energy: -103.768 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.544 local terms energy: -64.108704 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -12.247 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: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -94.621248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.621248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.064082 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -22.466 Base-Backbone interact. energy: -0.910 local terms energy: -50.599758 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -210.722586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.722586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.256912 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -58.698 Base-Backbone interact. energy: -0.038 local terms energy: -66.171277 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -216.149960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.149960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.599959 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.029 local terms energy: -79.095568 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -201.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.102256 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.116 local terms energy: -68.756676 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -145.522216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.522216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.284902 (E_RNA) where: Base-Base interactions energy: -84.412 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.472 local terms energy: -65.400940 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -207.595513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.595513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.129816 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -59.744 Base-Backbone interact. energy: -0.261 local terms energy: -67.713522 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -180.538200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.538200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.079621 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.344 local terms energy: -60.282369 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -152.957019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.555982 (E_RNA) where: Base-Base interactions energy: -99.448 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.297 local terms energy: -58.810745 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -0.045 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -88.254980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.254980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.661186 (E_RNA) where: Base-Base interactions energy: -52.548 where: short stacking energy: -14.619 Base-Backbone interact. energy: -0.765 local terms energy: -51.348750 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 16.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -216.687591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828866 (E_RNA) where: Base-Base interactions energy: -151.497 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.084 local terms energy: -65.247949 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -208.741196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.741196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.998183 (E_RNA) where: Base-Base interactions energy: -136.388 where: short stacking energy: -53.720 Base-Backbone interact. energy: -0.404 local terms energy: -72.206431 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -191.426649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.426649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.911711 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.120 local terms energy: -65.349275 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -204.289981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.289981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.655693 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.638 local terms energy: -66.936655 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -163.020749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.270656 (E_RNA) where: Base-Base interactions energy: -107.536 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.160 local terms energy: -58.573761 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -6.641 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -175.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.514132 (E_RNA) where: Base-Base interactions energy: -113.236 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.242 local terms energy: -65.677604 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -150.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.085654 (E_RNA) where: Base-Base interactions energy: -103.156 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.476 local terms energy: -51.362221 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -72.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.291991 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -11.807 Base-Backbone interact. energy: -0.541 local terms energy: -42.920340 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -2.225 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -220.545185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.574974 (E_RNA) where: Base-Base interactions energy: -144.203 where: short stacking energy: -64.634 Base-Backbone interact. energy: 4.287 local terms energy: -80.659222 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -209.274037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.274037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.425240 (E_RNA) where: Base-Base interactions energy: -132.974 where: short stacking energy: -46.572 Base-Backbone interact. energy: -0.060 local terms energy: -76.391034 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -9.881 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: 6 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -220.185683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.185683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.264872 (E_RNA) where: Base-Base interactions energy: -150.296 where: short stacking energy: -58.926 Base-Backbone interact. energy: 1.414 local terms energy: -71.382765 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -178.321058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.321058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.861362 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.116 local terms energy: -54.872816 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -172.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.241037 (E_RNA) where: Base-Base interactions energy: -112.528 where: short stacking energy: -45.254 Base-Backbone interact. energy: -0.293 local terms energy: -63.497157 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -0.571 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -159.509104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.509104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.065227 (E_RNA) where: Base-Base interactions energy: -111.974 where: short stacking energy: -44.884 Base-Backbone interact. energy: 0.643 local terms energy: -50.734061 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -133.570926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.570926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.378313 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -34.877 Base-Backbone interact. energy: 0.635 local terms energy: -55.649309 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 5.807 (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: 36 Temperature: 1.350000 Total energy: -86.747815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.067266 (E_RNA) where: Base-Base interactions energy: -43.273 where: short stacking energy: -22.643 Base-Backbone interact. energy: -0.359 local terms energy: -52.435387 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -231.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143430 (E_RNA) where: Base-Base interactions energy: -148.193 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.537 local terms energy: -83.413563 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -215.776861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.776861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902209 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -64.353 Base-Backbone interact. energy: 0.094 local terms energy: -67.653559 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -17.054 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -191.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697348 (E_RNA) where: Base-Base interactions energy: -126.791 where: short stacking energy: -50.237 Base-Backbone interact. energy: -0.278 local terms energy: -65.628162 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -202.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.504913 (E_RNA) where: Base-Base interactions energy: -139.388 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.540 local terms energy: -64.268336 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -164.564345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.112764 (E_RNA) where: Base-Base interactions energy: -103.217 where: short stacking energy: -32.262 Base-Backbone interact. energy: 0.432 local terms energy: -63.327293 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -9.405 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -147.211545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.211545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.414412 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -35.414 Base-Backbone interact. energy: 0.615 local terms energy: -51.646601 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -0.970 tors. eta vs tors. theta energy: -6.268 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -145.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.802793 (E_RNA) where: Base-Base interactions energy: -79.433 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.487 local terms energy: -69.882948 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -83.002034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.002034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.938487 (E_RNA) where: Base-Base interactions energy: -37.273 where: short stacking energy: -6.424 Base-Backbone interact. energy: -0.611 local terms energy: -58.054800 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 12.936 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -222.353731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.594479 (E_RNA) where: Base-Base interactions energy: -147.011 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.358 local terms energy: -75.225652 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -212.902531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.902531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.117204 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.262 local terms energy: -65.759949 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -224.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.367614 (E_RNA) where: Base-Base interactions energy: -151.224 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.588 local terms energy: -72.555807 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -204.914120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.914120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.549522 (E_RNA) where: Base-Base interactions energy: -132.191 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.180 local terms energy: -73.398849 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -162.007896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.007896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.884285 (E_RNA) where: Base-Base interactions energy: -107.589 where: short stacking energy: -44.381 Base-Backbone interact. energy: 0.179 local terms energy: -62.886839 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -145.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.414339 (E_RNA) where: Base-Base interactions energy: -90.542 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.013 local terms energy: -59.859240 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 5.276 (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: 3 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -136.466819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.466819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137962 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -35.354 Base-Backbone interact. energy: -0.460 local terms energy: -51.823872 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -88.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.493744 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -18.922 Base-Backbone interact. energy: -0.685 local terms energy: -47.991321 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -215.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205442 (E_RNA) where: Base-Base interactions energy: -142.771 where: short stacking energy: -50.718 Base-Backbone interact. energy: -0.652 local terms energy: -71.783005 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -225.303543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.303543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.580004 (E_RNA) where: Base-Base interactions energy: -147.901 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.764 local terms energy: -77.536499 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -214.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057827 (E_RNA) where: Base-Base interactions energy: -142.728 where: short stacking energy: -58.955 Base-Backbone interact. energy: -0.186 local terms energy: -72.143398 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -187.547892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.547892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.399496 (E_RNA) where: Base-Base interactions energy: -123.259 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.124 local terms energy: -71.017143 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -190.842193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.842193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.566744 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.257 local terms energy: -66.023656 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -154.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.179171 (E_RNA) where: Base-Base interactions energy: -103.606 where: short stacking energy: -40.466 Base-Backbone interact. energy: 1.254 local terms energy: -59.872588 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -135.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.268674 (E_RNA) where: Base-Base interactions energy: -84.759 where: short stacking energy: -28.652 Base-Backbone interact. energy: -1.634 local terms energy: -52.875837 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -1.875 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -116.996355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.136749 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.402 local terms energy: -56.922694 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -223.416843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.416843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.851996 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.760 local terms energy: -77.316569 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -239.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.215220 (E_RNA) where: Base-Base interactions energy: -155.206 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.071 local terms energy: -84.604173 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -175.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.020738 (E_RNA) where: Base-Base interactions energy: -122.121 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.255 local terms energy: -61.644587 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 8.677 (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: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -193.596612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.674635 (E_RNA) where: Base-Base interactions energy: -127.502 where: short stacking energy: -45.930 Base-Backbone interact. energy: 0.020 local terms energy: -66.192699 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -150.784081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215845 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.422 local terms energy: -59.584935 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -184.452554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.947334 (E_RNA) where: Base-Base interactions energy: -117.427 where: short stacking energy: -50.591 Base-Backbone interact. energy: -0.477 local terms energy: -68.043435 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -114.725452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.725452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480300 (E_RNA) where: Base-Base interactions energy: -74.037 where: short stacking energy: -20.787 Base-Backbone interact. energy: -0.394 local terms energy: -45.050009 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 4.755 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -141.399985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.399985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132946 (E_RNA) where: Base-Base interactions energy: -79.149 where: short stacking energy: -32.137 Base-Backbone interact. energy: 0.365 local terms energy: -65.422978 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -228.290044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456548 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.626 local terms energy: -77.306376 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -223.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.110948 (E_RNA) where: Base-Base interactions energy: -148.498 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.893 local terms energy: -74.719149 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -18.147 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: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -178.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.514727 (E_RNA) where: Base-Base interactions energy: -122.442 where: short stacking energy: -51.476 Base-Backbone interact. energy: 0.324 local terms energy: -62.395995 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -14.415 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -184.464553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.464553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.853763 (E_RNA) where: Base-Base interactions energy: -123.709 where: short stacking energy: -49.216 Base-Backbone interact. energy: 0.103 local terms energy: -62.248433 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 1.389 (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: 41 Temperature: 1.157143 Total energy: -181.820475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.297179 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -44.529 Base-Backbone interact. energy: 0.111 local terms energy: -70.489001 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -195.420572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.496286 (E_RNA) where: Base-Base interactions energy: -133.604 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.378 local terms energy: -64.212478 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -137.246303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.246303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.382103 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.450 local terms energy: -51.189418 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -171.338417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.338417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.315070 (E_RNA) where: Base-Base interactions energy: -118.575 where: short stacking energy: -41.360 Base-Backbone interact. energy: 0.268 local terms energy: -57.227795 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 3.977 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -230.996176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203370 (E_RNA) where: Base-Base interactions energy: -148.232 where: short stacking energy: -65.140 Base-Backbone interact. energy: -1.116 local terms energy: -82.058248 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -225.097533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.097533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.199095 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -60.998 Base-Backbone interact. energy: -0.590 local terms energy: -70.183247 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -199.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795918 (E_RNA) where: Base-Base interactions energy: -134.886 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.617 local terms energy: -64.293419 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -175.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.298912 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.103 local terms energy: -62.576942 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -10.553 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -161.682530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.682530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.162394 (E_RNA) where: Base-Base interactions energy: -103.764 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.802 local terms energy: -60.595901 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -184.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.232182 (E_RNA) where: Base-Base interactions energy: -128.211 where: short stacking energy: -54.390 Base-Backbone interact. energy: 2.626 local terms energy: -61.832794 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -200.245538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.245538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.641647 (E_RNA) where: Base-Base interactions energy: -128.359 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.463 local terms energy: -71.819408 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -143.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.607832 (E_RNA) where: Base-Base interactions energy: -100.816 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.861 local terms energy: -46.179251 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -4.058 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -232.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.698341 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.727 local terms energy: -85.209096 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -214.946266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.946266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.021460 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -55.446 Base-Backbone interact. energy: -0.632 local terms energy: -71.975113 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -216.844530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.844530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.872941 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.442 local terms energy: -64.188109 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -156.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.993584 (E_RNA) where: Base-Base interactions energy: -99.954 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.232 local terms energy: -57.807349 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -180.002954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.002954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.853904 (E_RNA) where: Base-Base interactions energy: -128.829 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.080 local terms energy: -54.945383 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 3.851 (S_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: 43 Temperature: 1.221429 Total energy: -188.404550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.404550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.795985 (E_RNA) where: Base-Base interactions energy: -124.219 where: short stacking energy: -43.462 Base-Backbone interact. energy: -0.411 local terms energy: -64.228634 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -177.004660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.004660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.354524 (E_RNA) where: Base-Base interactions energy: -109.762 where: short stacking energy: -36.988 Base-Backbone interact. energy: -0.490 local terms energy: -67.102518 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -12.734 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -147.584034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.584034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.564984 (E_RNA) where: Base-Base interactions energy: -88.619 where: short stacking energy: -17.929 Base-Backbone interact. energy: -0.910 local terms energy: -64.466344 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -232.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.956244 (E_RNA) where: Base-Base interactions energy: -150.618 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.496 local terms energy: -82.405971 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -214.721624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.801025 (E_RNA) where: Base-Base interactions energy: -140.917 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.659 local terms energy: -73.224396 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -211.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.327446 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.355 local terms energy: -76.721856 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -174.295104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.295104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.710716 (E_RNA) where: Base-Base interactions energy: -116.925 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.428 local terms energy: -58.357381 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 1.416 (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: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -198.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332721 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.387 local terms energy: -70.899807 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -178.014312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.014312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.934466 (E_RNA) where: Base-Base interactions energy: -112.408 where: short stacking energy: -40.214 Base-Backbone interact. energy: -0.534 local terms energy: -69.992604 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -166.884816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.884816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.881147 (E_RNA) where: Base-Base interactions energy: -106.905 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.248 local terms energy: -63.727859 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -135.634103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.634103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.479086 (E_RNA) where: Base-Base interactions energy: -90.016 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.415 local terms energy: -51.047979 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 5.845 (S_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: 45 Temperature: 0.900000 Total energy: -231.556464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.975361 (E_RNA) where: Base-Base interactions energy: -156.041 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.478 local terms energy: -75.456082 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -222.530206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.200580 (E_RNA) where: Base-Base interactions energy: -146.419 where: short stacking energy: -62.599 Base-Backbone interact. energy: -0.775 local terms energy: -76.007375 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.670 (S_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: 45 Temperature: 1.028571 Total energy: -205.448611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.758821 (E_RNA) where: Base-Base interactions energy: -137.389 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.519 local terms energy: -67.850616 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -208.634399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.634399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210785 (E_RNA) where: Base-Base interactions energy: -141.530 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.484 local terms energy: -67.197051 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -177.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480315 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -41.663 Base-Backbone interact. energy: 1.559 local terms energy: -61.678303 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -172.979668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.979668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.162328 (E_RNA) where: Base-Base interactions energy: -113.049 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.394 local terms energy: -60.719676 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -160.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.466507 (E_RNA) where: Base-Base interactions energy: -95.246 where: short stacking energy: -35.465 Base-Backbone interact. energy: -0.148 local terms energy: -69.079908 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -120.214037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.214037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345405 (E_RNA) where: Base-Base interactions energy: -75.125 where: short stacking energy: -16.333 Base-Backbone interact. energy: 1.120 local terms energy: -53.340801 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -218.698092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.921798 (E_RNA) where: Base-Base interactions energy: -143.819 where: short stacking energy: -65.892 Base-Backbone interact. energy: -0.713 local terms energy: -74.389990 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -14.649 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: 4 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -232.919514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.133355 (E_RNA) where: Base-Base interactions energy: -155.260 where: short stacking energy: -66.607 Base-Backbone interact. energy: 2.561 local terms energy: -80.433739 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -15.226 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: 5 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -205.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.916277 (E_RNA) where: Base-Base interactions energy: -130.576 where: short stacking energy: -53.626 Base-Backbone interact. energy: -0.652 local terms energy: -75.688650 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -209.461970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.461970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.651814 (E_RNA) where: Base-Base interactions energy: -142.606 where: short stacking energy: -57.383 Base-Backbone interact. energy: -0.567 local terms energy: -66.479111 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -186.111082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.111082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.906334 (E_RNA) where: Base-Base interactions energy: -120.056 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.358 local terms energy: -66.491850 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.795 (S_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: 46 Temperature: 1.221429 Total energy: -160.559651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.559651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.014384 (E_RNA) where: Base-Base interactions energy: -103.347 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.204 local terms energy: -61.463465 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -152.112223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.112223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.051693 (E_RNA) where: Base-Base interactions energy: -96.322 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.260 local terms energy: -61.590126 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -143.023674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.023674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.531276 (E_RNA) where: Base-Base interactions energy: -98.372 where: short stacking energy: -34.149 Base-Backbone interact. energy: 0.129 local terms energy: -48.288702 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -1.171 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -219.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.169997 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.880 local terms energy: -74.971751 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -210.907219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.189490 (E_RNA) where: Base-Base interactions energy: -132.653 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.085 local terms energy: -80.452298 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -220.719520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113772 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.102 local terms energy: -71.484418 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -187.776530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.776530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987263 (E_RNA) where: Base-Base interactions energy: -117.474 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.103 local terms energy: -73.411002 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -201.041200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.041200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.682699 (E_RNA) where: Base-Base interactions energy: -138.267 where: short stacking energy: -50.766 Base-Backbone interact. energy: -0.411 local terms energy: -63.005038 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -144.330334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.167723 (E_RNA) where: Base-Base interactions energy: -89.898 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.064 local terms energy: -58.338020 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -148.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.427687 (E_RNA) where: Base-Base interactions energy: -92.044 where: short stacking energy: -33.096 Base-Backbone interact. energy: 1.054 local terms energy: -61.437285 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -127.562335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.569806 (E_RNA) where: Base-Base interactions energy: -75.871 where: short stacking energy: -20.768 Base-Backbone interact. energy: -0.504 local terms energy: -55.194751 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 4.007 (S_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: 48 Temperature: 0.900000 Total energy: -230.514646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.514646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.539511 (E_RNA) where: Base-Base interactions energy: -152.495 where: short stacking energy: -64.456 Base-Backbone interact. energy: -1.030 local terms energy: -77.014472 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -201.461565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.461565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.203728 (E_RNA) where: Base-Base interactions energy: -127.948 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.425 local terms energy: -73.829894 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -11.748 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: 48 Temperature: 1.028571 Total energy: -220.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.048990 (E_RNA) where: Base-Base interactions energy: -142.440 where: short stacking energy: -57.615 Base-Backbone interact. energy: -0.313 local terms energy: -79.724620 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -192.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.196818 (E_RNA) where: Base-Base interactions energy: -130.793 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.308 local terms energy: -62.095439 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -194.759103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.050198 (E_RNA) where: Base-Base interactions energy: -128.035 where: short stacking energy: -44.167 Base-Backbone interact. energy: -0.604 local terms energy: -66.410551 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -158.729088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.729088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.603843 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.427 local terms energy: -63.507476 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -139.881327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.881327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132796 (E_RNA) where: Base-Base interactions energy: -89.861 where: short stacking energy: -40.483 Base-Backbone interact. energy: -0.914 local terms energy: -52.751513 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -3.563 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -124.266634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.266634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.527358 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -28.018 Base-Backbone interact. energy: 0.107 local terms energy: -54.261601 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -221.536866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.536866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.564293 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.902 local terms energy: -72.775889 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -229.580341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.580341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993577 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.220 local terms energy: -79.875424 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -199.496789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.406395 (E_RNA) where: Base-Base interactions energy: -130.874 where: short stacking energy: -51.216 Base-Backbone interact. energy: -0.524 local terms energy: -69.008705 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -200.670685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.670685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.715330 (E_RNA) where: Base-Base interactions energy: -130.128 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.459 local terms energy: -70.128214 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -164.196723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.196723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.010313 (E_RNA) where: Base-Base interactions energy: -113.666 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.177 local terms energy: -55.167364 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -10.022 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -169.730568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.730568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.452536 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.115 local terms energy: -65.651008 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -135.964888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.964888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.421156 (E_RNA) where: Base-Base interactions energy: -89.367 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.823 local terms energy: -50.230465 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -1.596 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 4.456 (S_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: 49 Temperature: 1.350000 Total energy: -147.337651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.337651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.807329 (E_RNA) where: Base-Base interactions energy: -92.817 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.045 local terms energy: -60.944663 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 6.470 (S_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: 50 Temperature: 0.900000 Total energy: -230.467074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.773676 (E_RNA) where: Base-Base interactions energy: -150.522 where: short stacking energy: -64.163 Base-Backbone interact. energy: -0.136 local terms energy: -81.274461 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -225.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899748 (E_RNA) where: Base-Base interactions energy: -150.370 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.872 local terms energy: -74.951528 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -199.803365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.803365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.967905 (E_RNA) where: Base-Base interactions energy: -123.974 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.701 local terms energy: -75.293207 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -202.442229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.442229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.536666 (E_RNA) where: Base-Base interactions energy: -134.364 where: short stacking energy: -51.214 Base-Backbone interact. energy: 0.823 local terms energy: -68.995634 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -168.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.882779 (E_RNA) where: Base-Base interactions energy: -102.299 where: short stacking energy: -49.389 Base-Backbone interact. energy: -0.361 local terms energy: -73.568491 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -158.498400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.498400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401813 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -28.097 Base-Backbone interact. energy: 0.094 local terms energy: -61.030982 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -126.630235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.630235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.724829 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.279 local terms energy: -45.803244 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -1.747 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. 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: -140.103692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.599142 (E_RNA) where: Base-Base interactions energy: -82.433 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.718 local terms energy: -61.884173 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -229.005398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.005398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.812045 (E_RNA) where: Base-Base interactions energy: -150.238 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.146 local terms energy: -82.063444 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -214.646238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.814646 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -58.080 Base-Backbone interact. energy: -1.091 local terms energy: -72.607586 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -11.455 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -203.490350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.490350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528760 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.711 local terms energy: -62.523973 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -208.136348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.136348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.675860 (E_RNA) where: Base-Base interactions energy: -137.853 where: short stacking energy: -56.895 Base-Backbone interact. energy: 1.042 local terms energy: -71.865637 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -15.944 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: 7 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -167.041418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.041418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.614089 (E_RNA) where: Base-Base interactions energy: -105.424 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.630 local terms energy: -64.956299 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -164.373570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.373570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.981267 (E_RNA) where: Base-Base interactions energy: -113.802 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.296 local terms energy: -51.883199 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -123.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.232808 (E_RNA) where: Base-Base interactions energy: -76.087 where: short stacking energy: -26.013 Base-Backbone interact. energy: -1.267 local terms energy: -50.878814 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 4.245 (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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -130.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.324159 (E_RNA) where: Base-Base interactions energy: -90.102 where: short stacking energy: -27.157 Base-Backbone interact. energy: -0.393 local terms energy: -43.829181 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 3.975 (S_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: 52 Temperature: 0.900000 Total energy: -223.040825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.040825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186557 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -63.940 Base-Backbone interact. energy: -0.116 local terms energy: -80.844789 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -216.131244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.415824 (E_RNA) where: Base-Base interactions energy: -137.387 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.808 local terms energy: -78.220578 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -207.366290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.366290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392679 (E_RNA) where: Base-Base interactions energy: -132.275 where: short stacking energy: -47.565 Base-Backbone interact. energy: 0.617 local terms energy: -76.958619 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -203.119000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.119000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.777496 (E_RNA) where: Base-Base interactions energy: -140.175 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.692 local terms energy: -62.911004 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -150.635983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.635983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.598626 (E_RNA) where: Base-Base interactions energy: -86.561 where: short stacking energy: -26.091 Base-Backbone interact. energy: 0.457 local terms energy: -67.281184 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 1.963 (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: 7 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -153.277159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.277159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.873514 (E_RNA) where: Base-Base interactions energy: -92.592 where: short stacking energy: -31.272 Base-Backbone interact. energy: 0.162 local terms energy: -63.463412 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -142.196636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.196636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293811 (E_RNA) where: Base-Base interactions energy: -93.286 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.479 local terms energy: -55.301760 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -133.803755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306217 (E_RNA) where: Base-Base interactions energy: -94.470 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.180 local terms energy: -41.655896 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -1.660 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -225.665219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.069009 (E_RNA) where: Base-Base interactions energy: -150.456 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.183 local terms energy: -79.980504 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -223.582809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.872271 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -62.185 Base-Backbone interact. energy: -0.440 local terms energy: -80.180590 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -218.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.191816 (E_RNA) where: Base-Base interactions energy: -142.117 where: short stacking energy: -51.295 Base-Backbone interact. energy: 0.151 local terms energy: -77.387276 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -196.158872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.908751 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -48.730 Base-Backbone interact. energy: 0.031 local terms energy: -70.024990 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -167.480404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.480404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.284571 (E_RNA) where: Base-Base interactions energy: -106.406 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.132 local terms energy: -63.746877 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -157.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.572213 (E_RNA) where: Base-Base interactions energy: -108.429 where: short stacking energy: -43.195 Base-Backbone interact. energy: 1.211 local terms energy: -53.642596 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -156.784424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.784424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.890810 (E_RNA) where: Base-Base interactions energy: -105.787 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.116 local terms energy: -56.232053 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -123.355267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.355267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.398562 (E_RNA) where: Base-Base interactions energy: -83.697 where: short stacking energy: -31.031 Base-Backbone interact. energy: -0.461 local terms energy: -42.241217 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: 0.152 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -228.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204677 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.188 local terms energy: -84.525781 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -230.920228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.920228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.955799 (E_RNA) where: Base-Base interactions energy: -159.739 where: short stacking energy: -65.204 Base-Backbone interact. energy: 0.096 local terms energy: -71.312089 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -18.135 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: 5 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -205.283486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.283486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.460390 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -51.021 Base-Backbone interact. energy: 0.303 local terms energy: -72.119145 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -190.123421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.680097 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.835 local terms energy: -69.353109 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -153.907410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.907410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468373 (E_RNA) where: Base-Base interactions energy: -95.305 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.450 local terms energy: -62.713019 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -148.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.500795 (E_RNA) where: Base-Base interactions energy: -96.649 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.247 local terms energy: -55.969961 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -154.039367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.039367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.932069 (E_RNA) where: Base-Base interactions energy: -106.323 where: short stacking energy: -34.944 Base-Backbone interact. energy: -0.206 local terms energy: -54.661184 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -9.695 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -142.433893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.433893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.070380 (E_RNA) where: Base-Base interactions energy: -86.442 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.080 local terms energy: -63.548489 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -228.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205760 (E_RNA) where: Base-Base interactions energy: -145.809 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.165 local terms energy: -83.907588 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -221.603012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.603012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.765501 (E_RNA) where: Base-Base interactions energy: -142.119 where: short stacking energy: -56.859 Base-Backbone interact. energy: -1.520 local terms energy: -78.172914 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -206.321194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.463696 (E_RNA) where: Base-Base interactions energy: -135.969 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.824 local terms energy: -69.951026 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -203.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.300613 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.649 local terms energy: -72.699160 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -169.001239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.001239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.835544 (E_RNA) where: Base-Base interactions energy: -104.850 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.018 local terms energy: -65.967601 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -155.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.206032 (E_RNA) where: Base-Base interactions energy: -109.184 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.277 local terms energy: -56.704729 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -116.552512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.552512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.835857 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.396 local terms energy: -49.121241 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -0.122 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -135.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.337328 (E_RNA) where: Base-Base interactions energy: -86.222 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.451 local terms energy: -53.926908 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -217.357548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.357548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587781 (E_RNA) where: Base-Base interactions energy: -145.815 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.451 local terms energy: -71.321589 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -215.428339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.428339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.275370 (E_RNA) where: Base-Base interactions energy: -140.622 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.267 local terms energy: -77.723622 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -212.889065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951722 (E_RNA) where: Base-Base interactions energy: -135.272 where: short stacking energy: -47.286 Base-Backbone interact. energy: -1.123 local terms energy: -76.556396 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -203.312524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356614 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.427 local terms energy: -73.182156 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -157.685901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.685901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.432169 (E_RNA) where: Base-Base interactions energy: -106.137 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.886 local terms energy: -57.934309 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -8.049 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -152.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.900460 (E_RNA) where: Base-Base interactions energy: -96.963 where: short stacking energy: -38.270 Base-Backbone interact. energy: -0.289 local terms energy: -61.648298 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -125.269094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.269094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.057904 (E_RNA) where: Base-Base interactions energy: -81.458 where: short stacking energy: -25.304 Base-Backbone interact. energy: 1.043 local terms energy: -52.941184 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -130.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.835927 (E_RNA) where: Base-Base interactions energy: -78.129 where: short stacking energy: -21.336 Base-Backbone interact. energy: -0.229 local terms energy: -58.285973 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -4.079 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -220.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.810139 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.511 local terms energy: -73.468706 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -207.007823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.007823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.137617 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -47.888 Base-Backbone interact. energy: -0.552 local terms energy: -77.954150 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -198.445217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.445217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.508599 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -51.564 Base-Backbone interact. energy: -1.003 local terms energy: -71.946461 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -199.335074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.335074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.119176 (E_RNA) where: Base-Base interactions energy: -135.923 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.675 local terms energy: -64.254958 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -177.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.141506 (E_RNA) where: Base-Base interactions energy: -121.513 where: short stacking energy: -45.361 Base-Backbone interact. energy: 0.811 local terms energy: -60.043485 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -175.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.401324 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.142 local terms energy: -66.562919 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -116.365489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.083720 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -18.309 Base-Backbone interact. energy: -0.869 local terms energy: -49.381598 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -6.754 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -122.615296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148161 (E_RNA) where: Base-Base interactions energy: -74.632 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.325 local terms energy: -50.352469 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -215.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.505079 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.376 local terms energy: -67.798085 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.795 (S_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: 58 Temperature: 0.964286 Total energy: -210.939129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.893163 (E_RNA) where: Base-Base interactions energy: -137.470 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.208 local terms energy: -76.495523 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -213.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.780912 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -55.683 Base-Backbone interact. energy: 0.506 local terms energy: -73.060695 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -206.933279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.933279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091164 (E_RNA) where: Base-Base interactions energy: -133.605 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.645 local terms energy: -72.841204 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -165.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.669696 (E_RNA) where: Base-Base interactions energy: -112.767 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.396 local terms energy: -53.506418 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -3.043 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -178.622566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.622566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.683016 (E_RNA) where: Base-Base interactions energy: -120.354 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.222 local terms energy: -61.255778 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -137.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112036 (E_RNA) where: Base-Base interactions energy: -95.459 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.808 local terms energy: -46.249827 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -6.130 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -105.799712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.799712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.554638 (E_RNA) where: Base-Base interactions energy: -60.926 where: short stacking energy: -21.786 Base-Backbone interact. energy: -0.503 local terms energy: -53.834845 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -227.278567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.278567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.829595 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.805 local terms energy: -71.929890 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -214.239522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.456150 (E_RNA) where: Base-Base interactions energy: -144.186 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.415 local terms energy: -71.799820 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.217 (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: 5 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -202.624435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.624435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.354225 (E_RNA) where: Base-Base interactions energy: -130.689 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.073 local terms energy: -72.599062 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -202.080154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.080154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138621 (E_RNA) where: Base-Base interactions energy: -140.492 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.528 local terms energy: -61.117896 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -183.216464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.216464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.197407 (E_RNA) where: Base-Base interactions energy: -127.726 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.253 local terms energy: -56.218666 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -184.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.253179 (E_RNA) where: Base-Base interactions energy: -120.250 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.623 local terms energy: -67.716131 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -142.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.604589 (E_RNA) where: Base-Base interactions energy: -85.562 where: short stacking energy: -24.989 Base-Backbone interact. energy: 4.079 local terms energy: -68.230580 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -128.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.162361 (E_RNA) where: Base-Base interactions energy: -79.668 where: short stacking energy: -31.997 Base-Backbone interact. energy: 0.105 local terms energy: -58.599455 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -222.101142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.101142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.404246 (E_RNA) where: Base-Base interactions energy: -152.224 where: short stacking energy: -63.964 Base-Backbone interact. energy: -0.184 local terms energy: -71.021681 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -223.311490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.470381 (E_RNA) where: Base-Base interactions energy: -151.580 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.698 local terms energy: -71.192652 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -216.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.530889 (E_RNA) where: Base-Base interactions energy: -145.941 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.842 local terms energy: -69.747785 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -17.250 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -207.330834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.330834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895887 (E_RNA) where: Base-Base interactions energy: -142.309 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.623 local terms energy: -66.192367 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -179.759084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.759084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.051728 (E_RNA) where: Base-Base interactions energy: -132.663 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.273 local terms energy: -51.031352 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -1.364 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -173.788322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.788322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.462678 (E_RNA) where: Base-Base interactions energy: -113.013 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.205 local terms energy: -61.245137 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -137.623614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.623614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.311291 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -39.442 Base-Backbone interact. energy: -0.266 local terms energy: -54.042988 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -140.356146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.356146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.127740 (E_RNA) where: Base-Base interactions energy: -84.927 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.404 local terms energy: -62.531276 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -225.007290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.007290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390722 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.795 local terms energy: -78.499782 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -209.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114498 (E_RNA) where: Base-Base interactions energy: -137.005 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.701 local terms energy: -72.409118 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -201.146177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.269605 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.803 local terms energy: -64.641043 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -17.409 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -202.176714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.618484 (E_RNA) where: Base-Base interactions energy: -134.319 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.252 local terms energy: -68.047291 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -202.428181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.845605 (E_RNA) where: Base-Base interactions energy: -138.533 where: short stacking energy: -54.515 Base-Backbone interact. energy: -0.565 local terms energy: -64.038923 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -162.635840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.445941 (E_RNA) where: Base-Base interactions energy: -107.887 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.300 local terms energy: -57.259088 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -142.508084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392993 (E_RNA) where: Base-Base interactions energy: -94.427 where: short stacking energy: -33.332 Base-Backbone interact. energy: 0.382 local terms energy: -51.347435 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -5.227 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -142.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.793261 (E_RNA) where: Base-Base interactions energy: -98.679 where: short stacking energy: -30.683 Base-Backbone interact. energy: 1.840 local terms energy: -48.954001 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 3.152 (S_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: 62 Temperature: 0.900000 Total energy: -244.607772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.607772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.803654 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -66.384 Base-Backbone interact. energy: 0.053 local terms energy: -92.133559 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.196 (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: 62 Temperature: 0.964286 Total energy: -207.279462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.753126 (E_RNA) where: Base-Base interactions energy: -137.992 where: short stacking energy: -51.903 Base-Backbone interact. energy: -0.690 local terms energy: -69.070532 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -205.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.177540 (E_RNA) where: Base-Base interactions energy: -136.381 where: short stacking energy: -55.910 Base-Backbone interact. energy: 0.919 local terms energy: -70.715515 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -15.642 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -204.136766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.136766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.351161 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -47.258 Base-Backbone interact. energy: -1.230 local terms energy: -66.703269 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -192.224181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.224181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.791246 (E_RNA) where: Base-Base interactions energy: -125.673 where: short stacking energy: -42.585 Base-Backbone interact. energy: -0.431 local terms energy: -66.689829 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -165.088110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.752408 (E_RNA) where: Base-Base interactions energy: -99.530 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.409 local terms energy: -68.812682 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -166.419348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.419348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.374973 (E_RNA) where: Base-Base interactions energy: -108.992 where: short stacking energy: -34.306 Base-Backbone interact. energy: 0.038 local terms energy: -60.420979 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -94.456179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.456179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.013349 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -16.412 Base-Backbone interact. energy: -0.086 local terms energy: -41.153210 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -4.371 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -216.248497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.558425 (E_RNA) where: Base-Base interactions energy: -139.984 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.098 local terms energy: -77.331096 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -207.601207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.601207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000879 (E_RNA) where: Base-Base interactions energy: -130.702 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.713 local terms energy: -76.586218 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -201.912619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.213260 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -52.900 Base-Backbone interact. energy: 0.244 local terms energy: -68.367625 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -207.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.102278 (E_RNA) where: Base-Base interactions energy: -139.579 where: short stacking energy: -57.423 Base-Backbone interact. energy: 0.267 local terms energy: -68.789675 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -175.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.962729 (E_RNA) where: Base-Base interactions energy: -111.042 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.905 local terms energy: -64.015718 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -155.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.589651 (E_RNA) where: Base-Base interactions energy: -99.944 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.338 local terms energy: -62.578020 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -128.672215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221355 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -15.984 Base-Backbone interact. energy: -0.211 local terms energy: -51.033371 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -126.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.808433 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -25.468 Base-Backbone interact. energy: -1.151 local terms energy: -52.471249 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -223.825261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.825261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.402935 (E_RNA) where: Base-Base interactions energy: -140.449 where: short stacking energy: -58.209 Base-Backbone interact. energy: 1.668 local terms energy: -85.719247 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -219.419250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.419250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575678 (E_RNA) where: Base-Base interactions energy: -141.274 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.275 local terms energy: -78.026336 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -15.738 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: 1 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -205.834296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.834296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.438485 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.823 local terms energy: -71.426118 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -196.181035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.181035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.493041 (E_RNA) where: Base-Base interactions energy: -137.646 where: short stacking energy: -57.538 Base-Backbone interact. energy: -0.580 local terms energy: -59.674989 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -163.203112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.203112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.994249 (E_RNA) where: Base-Base interactions energy: -101.530 where: short stacking energy: -50.944 Base-Backbone interact. energy: -0.299 local terms energy: -63.165875 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -170.726063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.965084 (E_RNA) where: Base-Base interactions energy: -122.464 where: short stacking energy: -45.580 Base-Backbone interact. energy: 0.351 local terms energy: -48.852267 where: bonds (distance) C4'-P energy: -7.475 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -10.218 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -151.296499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.296499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.378964 (E_RNA) where: Base-Base interactions energy: -102.336 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.427 local terms energy: -49.616460 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -134.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.515417 (E_RNA) where: Base-Base interactions energy: -95.672 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.401 local terms energy: -41.502412 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -3.637 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -221.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299495 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.246 local terms energy: -74.499255 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -225.961833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163869 (E_RNA) where: Base-Base interactions energy: -146.328 where: short stacking energy: -64.926 Base-Backbone interact. energy: -0.654 local terms energy: -79.296284 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -200.030231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.030231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078926 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -53.954 Base-Backbone interact. energy: 1.259 local terms energy: -71.365699 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -202.590299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.590299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.647036 (E_RNA) where: Base-Base interactions energy: -133.877 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.059 local terms energy: -70.711167 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -180.093232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.862451 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.159 local terms energy: -70.252661 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -186.596789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.596789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.439782 (E_RNA) where: Base-Base interactions energy: -122.889 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.342 local terms energy: -64.208878 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -157.195815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.195815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.203703 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.425 local terms energy: -51.208195 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -112.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371269 (E_RNA) where: Base-Base interactions energy: -79.187 where: short stacking energy: -23.023 Base-Backbone interact. energy: 1.267 local terms energy: -44.550076 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -226.549722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.687908 (E_RNA) where: Base-Base interactions energy: -147.100 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.374 local terms energy: -79.737093 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -222.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369843 (E_RNA) where: Base-Base interactions energy: -148.969 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.894 local terms energy: -73.507441 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -14.008 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -203.474444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.117159 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.384 local terms energy: -75.174336 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -194.447299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.447299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017741 (E_RNA) where: Base-Base interactions energy: -121.475 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.525 local terms energy: -74.286757 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -181.642401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.642401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.067175 (E_RNA) where: Base-Base interactions energy: -125.532 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.373 local terms energy: -56.162202 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -194.917398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.917398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.635541 (E_RNA) where: Base-Base interactions energy: -119.703 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.773 local terms energy: -75.311445 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -168.787531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.787531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.620450 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.561 local terms energy: -59.866365 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -142.743699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.743699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.536976 (E_RNA) where: Base-Base interactions energy: -90.822 where: short stacking energy: -39.099 Base-Backbone interact. energy: 0.690 local terms energy: -56.404815 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -5.231 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -229.767147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.767814 (E_RNA) where: Base-Base interactions energy: -149.468 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.204 local terms energy: -80.095504 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -225.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144702 (E_RNA) where: Base-Base interactions energy: -142.964 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.412 local terms energy: -82.768900 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -209.640647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.489618 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.210 local terms energy: -74.252259 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -205.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.445098 (E_RNA) where: Base-Base interactions energy: -140.990 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.404 local terms energy: -67.300902 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -188.230695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.230695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.837774 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.798 local terms energy: -65.423695 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -192.381191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.381191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827461 (E_RNA) where: Base-Base interactions energy: -133.949 where: short stacking energy: -53.748 Base-Backbone interact. energy: -0.518 local terms energy: -59.250752 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -162.060898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.060898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.833211 (E_RNA) where: Base-Base interactions energy: -111.842 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.325 local terms energy: -54.666218 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -118.011069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.011069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.665635 (E_RNA) where: Base-Base interactions energy: -78.506 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.388 local terms energy: -46.771395 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -233.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547325 (E_RNA) where: Base-Base interactions energy: -150.104 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.845 local terms energy: -82.599009 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -233.895022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.915302 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.178 local terms energy: -81.427591 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -209.443340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.443340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773839 (E_RNA) where: Base-Base interactions energy: -141.554 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.209 local terms energy: -68.299017 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -206.850535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.850535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.248021 (E_RNA) where: Base-Base interactions energy: -131.522 where: short stacking energy: -64.321 Base-Backbone interact. energy: -0.397 local terms energy: -78.329145 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -201.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.783660 (E_RNA) where: Base-Base interactions energy: -134.336 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.417 local terms energy: -67.551894 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -175.216608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.216608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.965912 (E_RNA) where: Base-Base interactions energy: -115.588 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.803 local terms energy: -59.886605 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -168.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.701276 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.376 local terms energy: -53.290006 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -93.269689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.269689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.021098 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -16.205 Base-Backbone interact. energy: -0.195 local terms energy: -55.880146 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 13.751 (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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -228.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.818212 (E_RNA) where: Base-Base interactions energy: -148.574 where: short stacking energy: -59.343 Base-Backbone interact. energy: 0.136 local terms energy: -80.380517 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -13.760 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -224.188094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.188094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.252674 (E_RNA) where: Base-Base interactions energy: -147.431 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.540 local terms energy: -77.362462 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -17.473 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -209.785110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.785110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929911 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.188 local terms energy: -73.847209 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -198.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.259393 (E_RNA) where: Base-Base interactions energy: -138.345 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.325 local terms energy: -61.099573 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -168.028294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.028294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.554507 (E_RNA) where: Base-Base interactions energy: -113.922 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.058 local terms energy: -54.575192 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -189.227099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.227099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.142533 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -42.053 Base-Backbone interact. energy: 0.926 local terms energy: -72.367101 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -161.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.593358 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.603 local terms energy: -52.484628 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -105.205591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.205591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468257 (E_RNA) where: Base-Base interactions energy: -75.344 where: short stacking energy: -20.459 Base-Backbone interact. energy: -0.146 local terms energy: -41.977616 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -224.716945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.928555 (E_RNA) where: Base-Base interactions energy: -153.423 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.231 local terms energy: -71.274685 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -15.560 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: 5 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -224.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241928 (E_RNA) where: Base-Base interactions energy: -145.222 where: short stacking energy: -53.881 Base-Backbone interact. energy: 0.132 local terms energy: -79.151887 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -220.297571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.514927 (E_RNA) where: Base-Base interactions energy: -154.237 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.580 local terms energy: -66.086302 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -208.307156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728754 (E_RNA) where: Base-Base interactions energy: -141.656 where: short stacking energy: -57.739 Base-Backbone interact. energy: 1.031 local terms energy: -68.103382 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -190.014652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.014652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.132558 (E_RNA) where: Base-Base interactions energy: -130.315 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.549 local terms energy: -59.268777 where: bonds (distance) C4'-P energy: -6.191 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -148.195152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.195152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.729757 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.149 local terms energy: -67.390008 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 2.535 (S_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: 70 Temperature: 1.285714 Total energy: -170.588517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.588517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.377527 (E_RNA) where: Base-Base interactions energy: -112.123 where: short stacking energy: -46.733 Base-Backbone interact. energy: -1.069 local terms energy: -60.334265 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -113.627868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.627868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154354 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -19.253 Base-Backbone interact. energy: -0.504 local terms energy: -45.677516 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 5.526 (S_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: 71 Temperature: 0.900000 Total energy: -226.856603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.856603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.350136 (E_RNA) where: Base-Base interactions energy: -149.484 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.144 local terms energy: -77.721779 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -227.577668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.814273 (E_RNA) where: Base-Base interactions energy: -151.048 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.615 local terms energy: -76.315066 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -217.443779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.443779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.072124 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -54.305 Base-Backbone interact. energy: -1.443 local terms energy: -75.959505 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -212.605914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.605914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.621706 (E_RNA) where: Base-Base interactions energy: -132.960 where: short stacking energy: -47.190 Base-Backbone interact. energy: -0.774 local terms energy: -78.887845 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -186.802250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.802250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.032519 (E_RNA) where: Base-Base interactions energy: -123.239 where: short stacking energy: -42.705 Base-Backbone interact. energy: -1.138 local terms energy: -64.684504 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -169.811080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.811080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.153310 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -39.781 Base-Backbone interact. energy: -0.663 local terms energy: -60.633824 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -166.758295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.758295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.315322 (E_RNA) where: Base-Base interactions energy: -107.631 where: short stacking energy: -46.067 Base-Backbone interact. energy: 2.094 local terms energy: -66.778905 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -112.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.633749 (E_RNA) where: Base-Base interactions energy: -71.563 where: short stacking energy: -25.057 Base-Backbone interact. energy: -0.702 local terms energy: -52.369215 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 11.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -229.986359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.986359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.169759 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -63.241 Base-Backbone interact. energy: 0.269 local terms energy: -85.372290 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -224.011650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.104690 (E_RNA) where: Base-Base interactions energy: -142.444 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.044 local terms energy: -81.617297 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -207.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.469950 (E_RNA) where: Base-Base interactions energy: -136.875 where: short stacking energy: -52.955 Base-Backbone interact. energy: 1.399 local terms energy: -71.993750 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -209.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120974 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.625 local terms energy: -63.309330 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -205.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.509360 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -47.419 Base-Backbone interact. energy: -1.130 local terms energy: -66.484794 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -149.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.042815 (E_RNA) where: Base-Base interactions energy: -98.374 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.162 local terms energy: -57.980159 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -5.922 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -160.243190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.243190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.821223 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -32.989 Base-Backbone interact. energy: 1.537 local terms energy: -67.392538 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -145.002277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.002277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673310 (E_RNA) where: Base-Base interactions energy: -98.506 where: short stacking energy: -31.910 Base-Backbone interact. energy: -0.227 local terms energy: -52.939987 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -6.353 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -234.016891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.114203 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.260 local terms energy: -82.868868 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -210.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.114512 (E_RNA) where: Base-Base interactions energy: -137.520 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.614 local terms energy: -72.979810 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -215.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250433 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -55.982 Base-Backbone interact. energy: -0.362 local terms energy: -72.424949 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -206.574370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.668007 (E_RNA) where: Base-Base interactions energy: -142.517 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.516 local terms energy: -63.647648 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -184.674992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.674992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.105998 (E_RNA) where: Base-Base interactions energy: -118.799 where: short stacking energy: -47.813 Base-Backbone interact. energy: -0.596 local terms energy: -65.860209 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.431 (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: 8 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -141.483247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.483247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.446058 (E_RNA) where: Base-Base interactions energy: -85.883 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.334 local terms energy: -59.229406 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -151.431261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.431261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.456079 (E_RNA) where: Base-Base interactions energy: -95.086 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.745 local terms energy: -61.265118 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -136.513939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.893092 (E_RNA) where: Base-Base interactions energy: -83.542 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.041 local terms energy: -57.310278 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -229.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620872 (E_RNA) where: Base-Base interactions energy: -146.157 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.224 local terms energy: -83.239174 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -19.489 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: 5 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -211.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.793457 (E_RNA) where: Base-Base interactions energy: -140.118 where: short stacking energy: -53.994 Base-Backbone interact. energy: -1.004 local terms energy: -70.671557 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -213.084590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.356741 (E_RNA) where: Base-Base interactions energy: -142.622 where: short stacking energy: -58.092 Base-Backbone interact. energy: -0.643 local terms energy: -70.091408 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -11.019 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: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -206.078248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.078248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.134996 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.948 local terms energy: -69.247776 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -186.240404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.240404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.855293 (E_RNA) where: Base-Base interactions energy: -119.805 where: short stacking energy: -47.634 Base-Backbone interact. energy: -1.311 local terms energy: -68.739519 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 3.615 (S_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: 74 Temperature: 1.221429 Total energy: -143.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.801576 (E_RNA) where: Base-Base interactions energy: -84.777 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.745 local terms energy: -60.280178 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -136.109248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.109248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.942923 (E_RNA) where: Base-Base interactions energy: -86.880 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.246 local terms energy: -56.816623 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 7.834 (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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -160.089378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977276 (E_RNA) where: Base-Base interactions energy: -107.816 where: short stacking energy: -36.325 Base-Backbone interact. energy: 0.563 local terms energy: -54.725059 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -234.841274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.281689 (E_RNA) where: Base-Base interactions energy: -147.226 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.086 local terms energy: -87.970046 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -222.773770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.773770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050219 (E_RNA) where: Base-Base interactions energy: -145.629 where: short stacking energy: -57.309 Base-Backbone interact. energy: 2.007 local terms energy: -79.428121 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -197.151772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.151772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.987330 (E_RNA) where: Base-Base interactions energy: -125.459 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.876 local terms energy: -71.652447 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -9.952 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -182.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.406446 (E_RNA) where: Base-Base interactions energy: -114.160 where: short stacking energy: -41.821 Base-Backbone interact. energy: -1.102 local terms energy: -71.144724 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -191.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.571538 (E_RNA) where: Base-Base interactions energy: -126.874 where: short stacking energy: -48.136 Base-Backbone interact. energy: -1.199 local terms energy: -64.498400 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -154.129576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.129576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.616285 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -20.501 Base-Backbone interact. energy: -0.635 local terms energy: -57.856612 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 4.487 (S_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: 75 Temperature: 1.285714 Total energy: -150.846249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.846249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.806022 (E_RNA) where: Base-Base interactions energy: -97.038 where: short stacking energy: -28.351 Base-Backbone interact. energy: 0.201 local terms energy: -56.342180 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -158.228638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.228638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.595328 (E_RNA) where: Base-Base interactions energy: -110.655 where: short stacking energy: -39.443 Base-Backbone interact. energy: -1.543 local terms energy: -55.396949 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -224.086377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.086377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.266282 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.689 local terms energy: -71.784185 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -204.830234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.830234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.282718 (E_RNA) where: Base-Base interactions energy: -130.063 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.009 local terms energy: -75.550445 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -169.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.307815 (E_RNA) where: Base-Base interactions energy: -116.330 where: short stacking energy: -45.522 Base-Backbone interact. energy: -1.973 local terms energy: -55.725564 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -1.806 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -192.767306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.767306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.889355 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -50.403 Base-Backbone interact. energy: 3.558 local terms energy: -66.384044 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -187.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.227677 (E_RNA) where: Base-Base interactions energy: -128.770 where: short stacking energy: -45.776 Base-Backbone interact. energy: -0.860 local terms energy: -58.597700 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -140.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.485545 (E_RNA) where: Base-Base interactions energy: -75.679 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.643 local terms energy: -69.163923 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -6.984 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -149.823338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.823338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.125797 (E_RNA) where: Base-Base interactions energy: -99.973 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.792 local terms energy: -58.360856 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -127.004872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.004872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.527387 (E_RNA) where: Base-Base interactions energy: -75.465 where: short stacking energy: -20.715 Base-Backbone interact. energy: 1.545 local terms energy: -63.385209 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -222.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.608736 (E_RNA) where: Base-Base interactions energy: -147.361 where: short stacking energy: -55.950 Base-Backbone interact. energy: 0.806 local terms energy: -76.738461 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -210.946714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.946714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.329916 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -53.847 Base-Backbone interact. energy: 0.620 local terms energy: -73.513598 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -11.988 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -196.739163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.739163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.049933 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.907 local terms energy: -67.766506 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -202.593007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.593007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.250309 (E_RNA) where: Base-Base interactions energy: -129.875 where: short stacking energy: -52.793 Base-Backbone interact. energy: -1.057 local terms energy: -72.318501 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -188.656575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.656575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.014740 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -53.591 Base-Backbone interact. energy: 1.473 local terms energy: -55.589138 where: bonds (distance) C4'-P energy: -4.551 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.358 (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: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -158.055794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.796770 (E_RNA) where: Base-Base interactions energy: -104.454 where: short stacking energy: -40.601 Base-Backbone interact. energy: 0.360 local terms energy: -58.702658 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -127.138949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.321513 (E_RNA) where: Base-Base interactions energy: -76.232 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.208 local terms energy: -62.882110 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 12.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -112.118487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.433610 (E_RNA) where: Base-Base interactions energy: -66.791 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.295 local terms energy: -53.347338 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -6.559 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 8.315 (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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -227.788981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.788981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195066 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.736 local terms energy: -76.407829 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -218.737076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.737076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.738638 (E_RNA) where: Base-Base interactions energy: -142.868 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.208 local terms energy: -75.662947 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -195.965220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.965220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.322566 (E_RNA) where: Base-Base interactions energy: -137.849 where: short stacking energy: -44.903 Base-Backbone interact. energy: -2.885 local terms energy: -57.588187 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -200.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.641311 (E_RNA) where: Base-Base interactions energy: -141.293 where: short stacking energy: -54.162 Base-Backbone interact. energy: 0.161 local terms energy: -59.509435 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -0.364 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -188.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.953592 (E_RNA) where: Base-Base interactions energy: -125.195 where: short stacking energy: -52.277 Base-Backbone interact. energy: -0.907 local terms energy: -62.952473 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -168.330478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.330478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.734695 (E_RNA) where: Base-Base interactions energy: -113.918 where: short stacking energy: -41.516 Base-Backbone interact. energy: -1.012 local terms energy: -55.804426 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -119.615070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.615070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.680892 (E_RNA) where: Base-Base interactions energy: -76.949 where: short stacking energy: -19.472 Base-Backbone interact. energy: -0.560 local terms energy: -46.171509 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -116.402325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.402325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.993864 (E_RNA) where: Base-Base interactions energy: -83.293 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.602 local terms energy: -47.422298 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -229.821487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.821487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.979474 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -63.866 Base-Backbone interact. energy: -1.318 local terms energy: -78.656872 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -200.342054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.342054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169587 (E_RNA) where: Base-Base interactions energy: -134.546 where: short stacking energy: -38.084 Base-Backbone interact. energy: -1.541 local terms energy: -67.082905 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -216.877640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.877640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.914134 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -57.075 Base-Backbone interact. energy: 0.991 local terms energy: -70.268345 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -200.876562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.445555 (E_RNA) where: Base-Base interactions energy: -136.016 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.508 local terms energy: -65.389878 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -187.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658397 (E_RNA) where: Base-Base interactions energy: -125.473 where: short stacking energy: -43.041 Base-Backbone interact. energy: 1.254 local terms energy: -64.307872 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -170.994791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.994791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.749615 (E_RNA) where: Base-Base interactions energy: -110.352 where: short stacking energy: -41.649 Base-Backbone interact. energy: -0.906 local terms energy: -60.492607 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -134.304110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.460503 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.501 local terms energy: -55.450381 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -124.616502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.616502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.349271 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.524 local terms energy: -54.645497 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 9.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -231.000117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.000117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.190470 (E_RNA) where: Base-Base interactions energy: -153.168 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.973 local terms energy: -77.050089 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -18.154 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: 6 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -208.658430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.658430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.286474 (E_RNA) where: Base-Base interactions energy: -138.100 where: short stacking energy: -45.188 Base-Backbone interact. energy: 0.143 local terms energy: -74.630801 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -217.682754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.271760 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.413 local terms energy: -74.422493 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -210.712642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.712642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062031 (E_RNA) where: Base-Base interactions energy: -136.116 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.086 local terms energy: -74.859934 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -13.530 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: 5 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -183.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.382368 (E_RNA) where: Base-Base interactions energy: -124.434 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.287 local terms energy: -60.257435 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -182.978600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.978600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366486 (E_RNA) where: Base-Base interactions energy: -126.012 where: short stacking energy: -46.050 Base-Backbone interact. energy: -0.718 local terms energy: -56.636752 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -135.980246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.980246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059247 (E_RNA) where: Base-Base interactions energy: -81.480 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.311 local terms energy: -61.354681 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -122.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245709 (E_RNA) where: Base-Base interactions energy: -83.997 where: short stacking energy: -35.793 Base-Backbone interact. energy: 1.610 local terms energy: -47.858927 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -235.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.722273 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -63.910 Base-Backbone interact. energy: 1.040 local terms energy: -83.830397 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -18.209 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: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -217.864010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.864010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.886248 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -55.206 Base-Backbone interact. energy: -0.595 local terms energy: -80.432332 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -210.657961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.723809 (E_RNA) where: Base-Base interactions energy: -141.583 where: short stacking energy: -43.201 Base-Backbone interact. energy: -1.072 local terms energy: -72.375761 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -211.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694926 (E_RNA) where: Base-Base interactions energy: -139.085 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.195 local terms energy: -73.277029 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -207.604922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.604922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.677524 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.090 local terms energy: -73.570325 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -168.599789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.599789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.277237 (E_RNA) where: Base-Base interactions energy: -110.913 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.714 local terms energy: -57.938558 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -154.946369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.946369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.709014 (E_RNA) where: Base-Base interactions energy: -88.761 where: short stacking energy: -37.585 Base-Backbone interact. energy: -0.237 local terms energy: -70.920194 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -116.104969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.104969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.669589 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -36.691 Base-Backbone interact. energy: -1.192 local terms energy: -51.015081 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 8.565 (S_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: 82 Temperature: 0.900000 Total energy: -228.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.766408 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -67.888 Base-Backbone interact. energy: 0.294 local terms energy: -85.075050 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -214.495799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.495799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.372930 (E_RNA) where: Base-Base interactions energy: -140.044 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.618 local terms energy: -74.710442 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -213.581978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.581978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.193048 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.537 local terms energy: -67.775193 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -205.019298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.019298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.767965 (E_RNA) where: Base-Base interactions energy: -137.975 where: short stacking energy: -36.165 Base-Backbone interact. energy: -1.331 local terms energy: -68.959870 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -212.707127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.707127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.539492 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -57.570 Base-Backbone interact. energy: 2.055 local terms energy: -73.110767 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -165.602139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.602139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.905641 (E_RNA) where: Base-Base interactions energy: -109.456 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.944 local terms energy: -58.224048 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -146.651148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.617828 (E_RNA) where: Base-Base interactions energy: -98.508 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.147 local terms energy: -56.963129 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -104.827871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.827871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304847 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -18.600 Base-Backbone interact. energy: -0.201 local terms energy: -52.247360 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 9.477 (S_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: 83 Temperature: 0.900000 Total energy: -226.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918492 (E_RNA) where: Base-Base interactions energy: -153.670 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.666 local terms energy: -73.035535 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -224.286412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.432837 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.449 local terms energy: -82.913643 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -212.926317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.021720 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -56.116 Base-Backbone interact. energy: 0.429 local terms energy: -73.366477 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -211.838904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.838904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.600779 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.317 local terms energy: -68.220292 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -186.333287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.333287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.051887 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -44.447 Base-Backbone interact. energy: -1.531 local terms energy: -70.266085 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -13.628 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: 2 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -164.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.051224 (E_RNA) where: Base-Base interactions energy: -110.865 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.312 local terms energy: -53.874479 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -5.901 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: 3 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -136.956796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.956796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.688648 (E_RNA) where: Base-Base interactions energy: -96.849 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.112 local terms energy: -48.637127 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -101.791653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.899720 (E_RNA) where: Base-Base interactions energy: -62.998 where: short stacking energy: -22.096 Base-Backbone interact. energy: 1.422 local terms energy: -47.323781 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -220.658364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.658364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.104212 (E_RNA) where: Base-Base interactions energy: -143.656 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.431 local terms energy: -77.016437 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -227.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.749081 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.739 local terms energy: -69.758562 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -211.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.638346 (E_RNA) where: Base-Base interactions energy: -145.663 where: short stacking energy: -60.929 Base-Backbone interact. energy: 0.908 local terms energy: -67.012493 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.212 (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: 5 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -203.591068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.591068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817330 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.478 local terms energy: -77.709420 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -168.804594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.804594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.687867 (E_RNA) where: Base-Base interactions energy: -108.983 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.746 local terms energy: -63.028211 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -170.194511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.194511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.113265 (E_RNA) where: Base-Base interactions energy: -105.588 where: short stacking energy: -39.658 Base-Backbone interact. energy: -0.927 local terms energy: -70.598740 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 6.919 (S_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: 84 Temperature: 1.285714 Total energy: -131.471848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.234934 (E_RNA) where: Base-Base interactions energy: -90.742 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.403 local terms energy: -49.179905 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.648131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.648131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.031293 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -24.460 Base-Backbone interact. energy: 3.464 local terms energy: -42.825741 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 4.383 (S_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: 85 Temperature: 0.900000 Total energy: -229.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.848785 (E_RNA) where: Base-Base interactions energy: -147.300 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.576 local terms energy: -81.972446 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -217.543316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.543316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703881 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.618 local terms energy: -74.982516 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -215.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.026675 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -64.046 Base-Backbone interact. energy: 0.319 local terms energy: -70.713196 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -15.826 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: 5 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -210.220215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.161403 (E_RNA) where: Base-Base interactions energy: -131.119 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.558 local terms energy: -79.484778 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -176.053116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.053116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.979802 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -44.812 Base-Backbone interact. energy: -0.882 local terms energy: -69.502599 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -172.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.058379 (E_RNA) where: Base-Base interactions energy: -118.867 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.339 local terms energy: -59.016375 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -156.719841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.719841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.049826 (E_RNA) where: Base-Base interactions energy: -107.678 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.385 local terms energy: -51.464529 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -92.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671910 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -2.446 Base-Backbone interact. energy: -0.662 local terms energy: -39.160321 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 14.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -217.746121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.746121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910599 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.530 local terms energy: -80.334717 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -220.036223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.036223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502734 (E_RNA) where: Base-Base interactions energy: -139.719 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.353 local terms energy: -80.430048 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -16.241 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: 86 Temperature: 1.028571 Total energy: -209.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.799536 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -59.007 Base-Backbone interact. energy: 0.121 local terms energy: -74.468852 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -218.837521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.837521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916871 (E_RNA) where: Base-Base interactions energy: -136.142 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.679 local terms energy: -82.159349 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -176.505074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.505074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.935878 (E_RNA) where: Base-Base interactions energy: -126.906 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.599 local terms energy: -57.114729 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -169.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.957366 (E_RNA) where: Base-Base interactions energy: -109.494 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.437 local terms energy: -62.977243 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -141.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.914272 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.519 local terms energy: -52.310943 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -114.906520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.062760 (E_RNA) where: Base-Base interactions energy: -73.417 where: short stacking energy: -17.287 Base-Backbone interact. energy: -0.202 local terms energy: -48.443550 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -232.030270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.030270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.326387 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.726 local terms energy: -90.927144 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -216.081602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.081602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.521317 (E_RNA) where: Base-Base interactions energy: -143.136 where: short stacking energy: -64.528 Base-Backbone interact. energy: 0.770 local terms energy: -75.262818 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -218.191891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.191891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747202 (E_RNA) where: Base-Base interactions energy: -139.109 where: short stacking energy: -54.306 Base-Backbone interact. energy: -0.344 local terms energy: -79.294963 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -207.046596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.046596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.441956 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.460 local terms energy: -67.105610 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -157.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.249882 (E_RNA) where: Base-Base interactions energy: -97.365 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.281 local terms energy: -65.603973 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -177.775924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.775924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979342 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -54.342 Base-Backbone interact. energy: 4.653 local terms energy: -57.696380 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -167.793136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.073920 (E_RNA) where: Base-Base interactions energy: -113.748 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.875 local terms energy: -53.450815 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -2.212 tors. eta vs tors. theta energy: -8.837 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -89.890524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.890524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539048 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -20.556 Base-Backbone interact. energy: 1.765 local terms energy: -55.518207 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 12.649 (S_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: 88 Temperature: 0.900000 Total energy: -212.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403791 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -60.331 Base-Backbone interact. energy: -0.772 local terms energy: -67.867734 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -209.410435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.410435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.234020 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -44.179 Base-Backbone interact. energy: 0.799 local terms energy: -84.722050 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -207.702603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.702603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.920093 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.421 local terms energy: -72.265953 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -190.516750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.516750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012839 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.327 local terms energy: -64.239600 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -184.765914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.765914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.296318 (E_RNA) where: Base-Base interactions energy: -126.496 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.666 local terms energy: -59.134687 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -154.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.072521 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -35.161 Base-Backbone interact. energy: -1.498 local terms energy: -62.712374 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -180.633696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.633696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.691996 (E_RNA) where: Base-Base interactions energy: -122.409 where: short stacking energy: -43.807 Base-Backbone interact. energy: -1.195 local terms energy: -59.842080 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -94.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641726 (E_RNA) where: Base-Base interactions energy: -57.365 where: short stacking energy: -18.405 Base-Backbone interact. energy: 1.041 local terms energy: -45.808457 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -1.568 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 6.219 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -208.990964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.990964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.244607 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -54.346 Base-Backbone interact. energy: -0.583 local terms energy: -72.534413 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -219.280841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.280841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.283208 (E_RNA) where: Base-Base interactions energy: -137.555 where: short stacking energy: -58.943 Base-Backbone interact. energy: -1.167 local terms energy: -82.561171 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -206.707170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.707170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.388190 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.445 local terms energy: -71.670347 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -192.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.852286 (E_RNA) where: Base-Base interactions energy: -131.788 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.243 local terms energy: -63.820515 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -14.020 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -165.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.351803 (E_RNA) where: Base-Base interactions energy: -109.677 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.343 local terms energy: -56.331809 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -169.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.748318 (E_RNA) where: Base-Base interactions energy: -109.234 where: short stacking energy: -36.630 Base-Backbone interact. energy: -1.074 local terms energy: -61.847484 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -153.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.037374 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -45.871 Base-Backbone interact. energy: 2.382 local terms energy: -53.036755 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: 1.630 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -88.214709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.214709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.467507 (E_RNA) where: Base-Base interactions energy: -54.276 where: short stacking energy: -14.587 Base-Backbone interact. energy: -0.394 local terms energy: -47.272869 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 2.118 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -214.542999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.542999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019241 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.804 local terms energy: -71.278436 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -205.464841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.464841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.819823 (E_RNA) where: Base-Base interactions energy: -135.691 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.400 local terms energy: -73.088311 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -197.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.355617 (E_RNA) where: Base-Base interactions energy: -122.275 where: short stacking energy: -53.953 Base-Backbone interact. energy: -0.329 local terms energy: -74.751631 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -197.971697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.971697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.341694 (E_RNA) where: Base-Base interactions energy: -129.310 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.452 local terms energy: -69.272104 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -174.423152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.423152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.024627 (E_RNA) where: Base-Base interactions energy: -118.455 where: short stacking energy: -42.926 Base-Backbone interact. energy: -1.016 local terms energy: -56.553095 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 1.601 (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: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -175.394384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.394384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.338495 (E_RNA) where: Base-Base interactions energy: -113.740 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.182 local terms energy: -64.416443 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -148.605875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.605875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171208 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -42.449 Base-Backbone interact. energy: -1.386 local terms energy: -64.010484 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -131.170100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.170100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.566836 (E_RNA) where: Base-Base interactions energy: -94.952 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.152 local terms energy: -38.462269 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -1.037 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -212.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.670814 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.791 local terms energy: -75.081950 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 1.832 (S_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: 91 Temperature: 0.964286 Total energy: -211.876854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.876854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.385328 (E_RNA) where: Base-Base interactions energy: -136.578 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.328 local terms energy: -75.479251 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -202.326852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.326852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057086 (E_RNA) where: Base-Base interactions energy: -126.637 where: short stacking energy: -53.078 Base-Backbone interact. energy: -0.679 local terms energy: -77.921585 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -189.630361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.630361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.928550 (E_RNA) where: Base-Base interactions energy: -129.434 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.393 local terms energy: -61.319595 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -183.341533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.341533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.728514 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.785 local terms energy: -57.424190 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -5.951 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -155.696107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.311361 (E_RNA) where: Base-Base interactions energy: -119.870 where: short stacking energy: -41.642 Base-Backbone interact. energy: -1.936 local terms energy: -39.505480 where: bonds (distance) C4'-P energy: -3.323 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -162.332317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.521966 (E_RNA) where: Base-Base interactions energy: -102.352 where: short stacking energy: -41.051 Base-Backbone interact. energy: 1.255 local terms energy: -66.425212 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -127.064489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.064489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.182576 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -31.433 Base-Backbone interact. energy: 2.133 local terms energy: -57.719258 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -213.891125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.334802 (E_RNA) where: Base-Base interactions energy: -133.094 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.278 local terms energy: -80.962834 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -213.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.403773 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -57.733 Base-Backbone interact. energy: -1.129 local terms energy: -72.738560 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -206.807758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.807758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780200 (E_RNA) where: Base-Base interactions energy: -137.955 where: short stacking energy: -53.761 Base-Backbone interact. energy: -0.348 local terms energy: -69.477108 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -205.740790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.318214 (E_RNA) where: Base-Base interactions energy: -132.209 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.346 local terms energy: -73.763102 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -180.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.473389 (E_RNA) where: Base-Base interactions energy: -121.432 where: short stacking energy: -35.461 Base-Backbone interact. energy: -0.810 local terms energy: -60.455213 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -140.624198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.624198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.580791 (E_RNA) where: Base-Base interactions energy: -93.429 where: short stacking energy: -22.139 Base-Backbone interact. energy: 1.383 local terms energy: -57.534869 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -192.222428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.222428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415264 (E_RNA) where: Base-Base interactions energy: -122.066 where: short stacking energy: -56.878 Base-Backbone interact. energy: 0.705 local terms energy: -72.055108 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -130.333359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.333359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.729122 (E_RNA) where: Base-Base interactions energy: -86.689 where: short stacking energy: -25.449 Base-Backbone interact. energy: 0.352 local terms energy: -46.391991 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -214.475260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657795 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.453 local terms energy: -71.922084 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -214.017679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.017679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.170672 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -59.261 Base-Backbone interact. energy: 1.262 local terms energy: -68.701144 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -208.078215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.078215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384569 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.851 local terms energy: -73.515466 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -188.237033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.237033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.039228 (E_RNA) where: Base-Base interactions energy: -128.832 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.262 local terms energy: -59.945543 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -199.714571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.540477 (E_RNA) where: Base-Base interactions energy: -124.825 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.396 local terms energy: -75.718670 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -182.043176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.805682 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.191 local terms energy: -62.517782 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -150.515203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.494439 (E_RNA) where: Base-Base interactions energy: -108.847 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.650 local terms energy: -48.698068 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -95.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.814787 (E_RNA) where: Base-Base interactions energy: -54.398 where: short stacking energy: -23.444 Base-Backbone interact. energy: -0.798 local terms energy: -50.618050 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -245.726622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.726622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.850268 (E_RNA) where: Base-Base interactions energy: -162.815 where: short stacking energy: -72.603 Base-Backbone interact. energy: 0.957 local terms energy: -84.002881 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -221.814850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.814850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.980066 (E_RNA) where: Base-Base interactions energy: -145.703 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.944 local terms energy: -75.333109 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -208.564074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.564074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769323 (E_RNA) where: Base-Base interactions energy: -140.028 where: short stacking energy: -61.994 Base-Backbone interact. energy: 1.434 local terms energy: -71.605800 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -194.021673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.021673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.183231 (E_RNA) where: Base-Base interactions energy: -124.947 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.786 local terms energy: -68.449956 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.181 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -184.460514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.460514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.115319 (E_RNA) where: Base-Base interactions energy: -123.315 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.452 local terms energy: -61.395667 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -177.479697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.479697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.145460 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -44.366 Base-Backbone interact. energy: -0.503 local terms energy: -66.201228 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -146.660139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.660139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.761826 (E_RNA) where: Base-Base interactions energy: -98.057 where: short stacking energy: -29.632 Base-Backbone interact. energy: 0.607 local terms energy: -54.750813 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -5.508 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -99.471260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.471260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.417584 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.297 local terms energy: -50.331448 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -1.749 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -239.946939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.949288 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -66.305 Base-Backbone interact. energy: 0.486 local terms energy: -92.941545 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -217.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832911 (E_RNA) where: Base-Base interactions energy: -154.699 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.886 local terms energy: -62.248175 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -204.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.218362 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.558 local terms energy: -69.885117 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -188.936149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.936149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.391297 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.142 local terms energy: -69.901111 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -198.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.790964 (E_RNA) where: Base-Base interactions energy: -126.636 where: short stacking energy: -46.529 Base-Backbone interact. energy: -1.001 local terms energy: -71.153803 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -157.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.278430 (E_RNA) where: Base-Base interactions energy: -112.735 where: short stacking energy: -27.438 Base-Backbone interact. energy: -1.137 local terms energy: -48.614036 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -152.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.454105 (E_RNA) where: Base-Base interactions energy: -86.540 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.549 local terms energy: -67.300596 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -103.379856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.700501 (E_RNA) where: Base-Base interactions energy: -69.418 where: short stacking energy: -21.608 Base-Backbone interact. energy: 3.516 local terms energy: -43.798897 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -208.205530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.763310 (E_RNA) where: Base-Base interactions energy: -137.168 where: short stacking energy: -51.121 Base-Backbone interact. energy: -0.765 local terms energy: -71.830003 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -235.877897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.877897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.123607 (E_RNA) where: Base-Base interactions energy: -147.046 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.288 local terms energy: -88.788656 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -203.541007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.541007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.752825 (E_RNA) where: Base-Base interactions energy: -127.643 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.305 local terms energy: -79.306981 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -212.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.510185 (E_RNA) where: Base-Base interactions energy: -139.723 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.523 local terms energy: -72.304461 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -210.217728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.217728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485901 (E_RNA) where: Base-Base interactions energy: -136.999 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.598 local terms energy: -73.843562 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -155.391100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.391100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.521831 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.699 local terms energy: -58.862216 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -154.831438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.831438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.315996 (E_RNA) where: Base-Base interactions energy: -93.294 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.669 local terms energy: -63.495508 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -100.437547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.437547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.261072 (E_RNA) where: Base-Base interactions energy: -56.144 where: short stacking energy: -9.862 Base-Backbone interact. energy: -0.857 local terms energy: -52.259985 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -215.518944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.660293 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -60.487 Base-Backbone interact. energy: 0.790 local terms energy: -71.887379 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -228.751606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.751606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.855157 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.641 local terms energy: -81.396469 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -197.536384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.536384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.023227 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -54.042 Base-Backbone interact. energy: 0.048 local terms energy: -75.402854 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 4.487 (S_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: -204.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234978 (E_RNA) where: Base-Base interactions energy: -136.869 where: short stacking energy: -55.656 Base-Backbone interact. energy: 0.304 local terms energy: -68.669242 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -193.123483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.123483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.743869 (E_RNA) where: Base-Base interactions energy: -124.526 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.267 local terms energy: -68.950689 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -147.683881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.683881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.086964 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -38.808 Base-Backbone interact. energy: 1.768 local terms energy: -54.569415 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -139.489664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.489664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.205912 (E_RNA) where: Base-Base interactions energy: -94.342 where: short stacking energy: -33.153 Base-Backbone interact. energy: -0.267 local terms energy: -49.597121 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -109.802802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.802802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655596 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -22.092 Base-Backbone interact. energy: -1.231 local terms energy: -54.325330 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -216.038553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.083871 (E_RNA) where: Base-Base interactions energy: -143.190 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.665 local terms energy: -72.228934 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -234.015814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.302387 (E_RNA) where: Base-Base interactions energy: -148.477 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.262 local terms energy: -85.562946 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -195.208934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.208934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649327 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.402 local terms energy: -77.615306 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -208.029887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.029887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.031816 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -50.419 Base-Backbone interact. energy: -0.389 local terms energy: -73.919557 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -196.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731957 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.538 local terms energy: -66.622625 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -166.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.578393 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.135 local terms energy: -64.348627 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -96.246230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.246230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.399221 (E_RNA) where: Base-Base interactions energy: -60.150 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.816 local terms energy: -53.432778 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.128621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.128621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.921500 (E_RNA) where: Base-Base interactions energy: -90.210 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.380 local terms energy: -58.304399 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -222.874219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.874219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.891488 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.346 local terms energy: -71.358576 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -222.207347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.207347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.341985 (E_RNA) where: Base-Base interactions energy: -143.230 where: short stacking energy: -54.618 Base-Backbone interact. energy: -0.135 local terms energy: -78.976639 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -225.083031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.083031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302123 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -55.210 Base-Backbone interact. energy: 0.903 local terms energy: -87.109842 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -206.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.009289 (E_RNA) where: Base-Base interactions energy: -130.790 where: short stacking energy: -47.803 Base-Backbone interact. energy: -1.185 local terms energy: -76.078667 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -202.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.830460 (E_RNA) where: Base-Base interactions energy: -134.415 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.802 local terms energy: -70.341170 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -141.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.696137 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.959 local terms energy: -51.238365 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 4.103 (S_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: 99 Temperature: 1.285714 Total energy: -108.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.235738 (E_RNA) where: Base-Base interactions energy: -64.459 where: short stacking energy: -16.928 Base-Backbone interact. energy: -1.101 local terms energy: -50.675636 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -140.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.088309 (E_RNA) where: Base-Base interactions energy: -101.353 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.157 local terms energy: -42.217412 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -221.349298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.349298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.897238 (E_RNA) where: Base-Base interactions energy: -147.870 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.074 local terms energy: -73.995759 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.548 (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: 7 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -221.527612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.527612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746591 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.623 local terms energy: -69.605987 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -199.769940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.769940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.900084 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -54.593 Base-Backbone interact. energy: 0.544 local terms energy: -71.824343 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -210.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.496138 (E_RNA) where: Base-Base interactions energy: -136.543 where: short stacking energy: -57.721 Base-Backbone interact. energy: 0.447 local terms energy: -75.400260 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -195.915471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.915471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.418346 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -46.499 Base-Backbone interact. energy: -1.339 local terms energy: -74.174480 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -123.013100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.013100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.774152 (E_RNA) where: Base-Base interactions energy: -79.925 where: short stacking energy: -22.729 Base-Backbone interact. energy: -0.677 local terms energy: -52.106643 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -152.891332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.891332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.475496 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.555 local terms energy: -54.759108 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -115.777539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.777539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.560798 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -29.341 Base-Backbone interact. energy: 1.861 local terms energy: -47.113424 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 9.783 (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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -218.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.112329 (E_RNA) where: Base-Base interactions energy: -147.854 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.033 local terms energy: -72.224736 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -213.975632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.975632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.231058 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -48.332 Base-Backbone interact. energy: -0.579 local terms energy: -77.791198 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -195.680022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.680022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148671 (E_RNA) where: Base-Base interactions energy: -127.891 where: short stacking energy: -49.222 Base-Backbone interact. energy: -0.373 local terms energy: -69.294455 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -194.234614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.234614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.413734 (E_RNA) where: Base-Base interactions energy: -130.160 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.745 local terms energy: -63.508103 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -5.570 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -213.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.113818 (E_RNA) where: Base-Base interactions energy: -136.306 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.312 local terms energy: -77.495537 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -165.788386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470951 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.028 local terms energy: -57.071851 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -121.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.450512 (E_RNA) where: Base-Base interactions energy: -83.101 where: short stacking energy: -26.040 Base-Backbone interact. energy: -0.868 local terms energy: -43.632366 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -122.372435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.372435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.445480 (E_RNA) where: Base-Base interactions energy: -66.281 where: short stacking energy: -30.522 Base-Backbone interact. energy: -0.417 local terms energy: -64.747504 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 9.073 (S_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: 102 Temperature: 0.900000 Total energy: -225.751390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.751390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.123415 (E_RNA) where: Base-Base interactions energy: -142.266 where: short stacking energy: -56.980 Base-Backbone interact. energy: -0.092 local terms energy: -83.765419 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -204.004333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.707542 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.224 local terms energy: -65.116383 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.703 (S_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: 102 Temperature: 1.028571 Total energy: -204.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.535656 (E_RNA) where: Base-Base interactions energy: -134.423 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.445 local terms energy: -72.559637 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -195.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.552728 (E_RNA) where: Base-Base interactions energy: -127.024 where: short stacking energy: -46.947 Base-Backbone interact. energy: -0.618 local terms energy: -67.911281 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -215.937207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.116994 (E_RNA) where: Base-Base interactions energy: -142.142 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.819 local terms energy: -73.156233 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -167.779146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.779146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.035249 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.449 local terms energy: -62.822984 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -102.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.006670 (E_RNA) where: Base-Base interactions energy: -65.978 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.576 local terms energy: -49.280504 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -106.315264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.315264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.281631 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.052 local terms energy: -55.752571 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -225.517167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.999310 (E_RNA) where: Base-Base interactions energy: -143.031 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.316 local terms energy: -82.653091 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -20.929 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: 5 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -207.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.277402 (E_RNA) where: Base-Base interactions energy: -135.767 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.495 local terms energy: -74.082714 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -188.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.317659 (E_RNA) where: Base-Base interactions energy: -126.123 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.521 local terms energy: -62.673497 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -209.661991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210893 (E_RNA) where: Base-Base interactions energy: -140.869 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.317 local terms energy: -69.024640 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -193.620711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.620711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.336694 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -50.394 Base-Backbone interact. energy: -1.509 local terms energy: -52.917030 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: 0.217 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -163.538941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.538941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.226717 (E_RNA) where: Base-Base interactions energy: -105.885 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.351 local terms energy: -61.862164 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -130.485924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.485924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.668793 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.663 local terms energy: -59.379893 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -119.762389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.762389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436954 (E_RNA) where: Base-Base interactions energy: -79.382 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.583 local terms energy: -47.471523 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -223.089352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253232 (E_RNA) where: Base-Base interactions energy: -149.058 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.346 local terms energy: -73.848931 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -202.053144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.448132 (E_RNA) where: Base-Base interactions energy: -123.986 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.540 local terms energy: -80.298283 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -221.865393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.865393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.975100 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.312 local terms energy: -80.225927 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -185.156032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.107905 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -49.269 Base-Backbone interact. energy: -0.545 local terms energy: -58.454962 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -195.852125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.852125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.282524 (E_RNA) where: Base-Base interactions energy: -133.658 where: short stacking energy: -52.591 Base-Backbone interact. energy: 0.639 local terms energy: -63.264118 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -166.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.016886 (E_RNA) where: Base-Base interactions energy: -110.097 where: short stacking energy: -43.353 Base-Backbone interact. energy: -1.179 local terms energy: -59.449200 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -156.813798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.813798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.991552 (E_RNA) where: Base-Base interactions energy: -89.576 where: short stacking energy: -27.262 Base-Backbone interact. energy: -0.253 local terms energy: -70.162772 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -125.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.484556 (E_RNA) where: Base-Base interactions energy: -81.483 where: short stacking energy: -31.696 Base-Backbone interact. energy: 0.130 local terms energy: -50.487334 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -229.271099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.271099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850551 (E_RNA) where: Base-Base interactions energy: -141.897 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.163 local terms energy: -87.790473 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -227.054771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.054771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468649 (E_RNA) where: Base-Base interactions energy: -148.849 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.604 local terms energy: -78.015548 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -205.658004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.968524 (E_RNA) where: Base-Base interactions energy: -130.267 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.279 local terms energy: -77.539057 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -197.609378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.609378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.005226 (E_RNA) where: Base-Base interactions energy: -131.667 where: short stacking energy: -50.472 Base-Backbone interact. energy: -1.261 local terms energy: -65.077031 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -187.989180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.989180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.343841 (E_RNA) where: Base-Base interactions energy: -127.182 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.419 local terms energy: -60.742183 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -163.832821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.832821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.885784 (E_RNA) where: Base-Base interactions energy: -112.896 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.041 local terms energy: -52.949223 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -169.406765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.406765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.840824 (E_RNA) where: Base-Base interactions energy: -104.625 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.676 local terms energy: -67.647012 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -135.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.314836 (E_RNA) where: Base-Base interactions energy: -95.397 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.806 local terms energy: -47.607396 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -233.281737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.281737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592203 (E_RNA) where: Base-Base interactions energy: -149.861 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.586 local terms energy: -83.145185 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -213.794179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.794179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.022670 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -60.392 Base-Backbone interact. energy: -0.136 local terms energy: -73.622261 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -206.904310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.274434 (E_RNA) where: Base-Base interactions energy: -137.484 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.318 local terms energy: -69.472237 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -14.283 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: 106 Temperature: 1.092857 Total energy: -201.133828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.693199 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.387 local terms energy: -72.822951 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -165.673578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.673578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.131324 (E_RNA) where: Base-Base interactions energy: -104.538 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.374 local terms energy: -63.219582 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 2.458 (S_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: 106 Temperature: 1.221429 Total energy: -184.747722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.747722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.495081 (E_RNA) where: Base-Base interactions energy: -117.959 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.503 local terms energy: -67.033481 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -174.758141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.758141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.771873 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -46.737 Base-Backbone interact. energy: 4.497 local terms energy: -59.650106 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -123.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340155 (E_RNA) where: Base-Base interactions energy: -76.597 where: short stacking energy: -13.368 Base-Backbone interact. energy: 0.069 local terms energy: -53.141610 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -3.714 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -228.670382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.291038 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.590 local terms energy: -78.218986 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -19.653 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -200.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.303297 (E_RNA) where: Base-Base interactions energy: -135.526 where: short stacking energy: -51.838 Base-Backbone interact. energy: -1.201 local terms energy: -63.575962 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -214.408132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.408132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.982227 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -48.969 Base-Backbone interact. energy: -0.318 local terms energy: -76.307192 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -200.588307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.588307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.214573 (E_RNA) where: Base-Base interactions energy: -133.607 where: short stacking energy: -50.491 Base-Backbone interact. energy: 3.643 local terms energy: -71.250578 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -169.072541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.183273 (E_RNA) where: Base-Base interactions energy: -111.531 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.275 local terms energy: -58.377249 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -172.658568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.658568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.705391 (E_RNA) where: Base-Base interactions energy: -117.227 where: short stacking energy: -36.422 Base-Backbone interact. energy: 0.700 local terms energy: -57.178318 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -169.926380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.926380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.418286 (E_RNA) where: Base-Base interactions energy: -111.436 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.225 local terms energy: -61.655513 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -119.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.582624 (E_RNA) where: Base-Base interactions energy: -78.415 where: short stacking energy: -30.817 Base-Backbone interact. energy: 0.899 local terms energy: -44.144551 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -233.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.368929 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -60.960 Base-Backbone interact. energy: 0.044 local terms energy: -86.642386 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -218.619182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.619182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.713122 (E_RNA) where: Base-Base interactions energy: -142.278 where: short stacking energy: -61.185 Base-Backbone interact. energy: -0.887 local terms energy: -75.547784 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -202.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.568512 (E_RNA) where: Base-Base interactions energy: -139.716 where: short stacking energy: -56.862 Base-Backbone interact. energy: -0.302 local terms energy: -62.549991 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -3.403 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -209.760535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.760535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.116757 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -56.036 Base-Backbone interact. energy: -1.365 local terms energy: -70.000946 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -164.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.526104 (E_RNA) where: Base-Base interactions energy: -104.139 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.328 local terms energy: -65.059276 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -167.042041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.042041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.838795 (E_RNA) where: Base-Base interactions energy: -110.406 where: short stacking energy: -36.100 Base-Backbone interact. energy: -0.204 local terms energy: -60.228959 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -137.422647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.422647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.305550 (E_RNA) where: Base-Base interactions energy: -79.953 where: short stacking energy: -24.539 Base-Backbone interact. energy: -1.087 local terms energy: -59.421049 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.815004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.815004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.857191 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -23.930 Base-Backbone interact. energy: -0.603 local terms energy: -45.068224 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -235.207946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.207946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317844 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -63.187 Base-Backbone interact. energy: -0.668 local terms energy: -85.961698 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -225.172103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.172103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.338538 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -64.697 Base-Backbone interact. energy: -1.274 local terms energy: -73.685019 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -201.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.261102 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -52.059 Base-Backbone interact. energy: -0.303 local terms energy: -74.249224 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -202.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923725 (E_RNA) where: Base-Base interactions energy: -133.734 where: short stacking energy: -53.033 Base-Backbone interact. energy: -0.221 local terms energy: -69.031521 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -165.098768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.098768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.116150 (E_RNA) where: Base-Base interactions energy: -112.204 where: short stacking energy: -38.886 Base-Backbone interact. energy: -1.603 local terms energy: -57.308599 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -4.911 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -151.297480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.297480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.753621 (E_RNA) where: Base-Base interactions energy: -91.565 where: short stacking energy: -30.820 Base-Backbone interact. energy: -0.727 local terms energy: -63.171456 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -142.276966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.276966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.281602 (E_RNA) where: Base-Base interactions energy: -83.234 where: short stacking energy: -35.239 Base-Backbone interact. energy: -0.370 local terms energy: -63.677876 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -131.530529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.530529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.694020 (E_RNA) where: Base-Base interactions energy: -83.055 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.503 local terms energy: -53.261217 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -5.025 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -229.368659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.368659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.001578 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -65.448 Base-Backbone interact. energy: 1.516 local terms energy: -78.374503 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -208.886370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946773 (E_RNA) where: Base-Base interactions energy: -131.940 where: short stacking energy: -48.444 Base-Backbone interact. energy: -0.729 local terms energy: -76.277843 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -212.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.366504 (E_RNA) where: Base-Base interactions energy: -132.384 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.147 local terms energy: -81.834891 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -212.065446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.065446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.748934 (E_RNA) where: Base-Base interactions energy: -137.793 where: short stacking energy: -53.681 Base-Backbone interact. energy: 0.026 local terms energy: -74.982776 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -160.882552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.882552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168660 (E_RNA) where: Base-Base interactions energy: -98.503 where: short stacking energy: -36.723 Base-Backbone interact. energy: -0.221 local terms energy: -67.257031 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -159.290890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.290890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.954541 (E_RNA) where: Base-Base interactions energy: -103.518 where: short stacking energy: -42.033 Base-Backbone interact. energy: 0.693 local terms energy: -60.129695 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 3.664 (S_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: 110 Temperature: 1.285714 Total energy: -158.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.276301 (E_RNA) where: Base-Base interactions energy: -106.566 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.118 local terms energy: -54.706312 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -134.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.335249 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.252 local terms energy: -46.432587 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -229.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702037 (E_RNA) where: Base-Base interactions energy: -148.667 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.237 local terms energy: -80.798089 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -221.679437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.679437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131779 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.266 local terms energy: -81.565762 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -219.296861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831695 (E_RNA) where: Base-Base interactions energy: -141.196 where: short stacking energy: -57.111 Base-Backbone interact. energy: -1.138 local terms energy: -77.497736 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -14.488 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -204.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.746685 (E_RNA) where: Base-Base interactions energy: -136.692 where: short stacking energy: -55.812 Base-Backbone interact. energy: -0.138 local terms energy: -68.916588 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -14.638 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -175.989618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.989618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.109234 (E_RNA) where: Base-Base interactions energy: -119.461 where: short stacking energy: -42.083 Base-Backbone interact. energy: -1.503 local terms energy: -57.393262 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.120 (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: 111 Temperature: 1.221429 Total energy: -153.048754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.866250 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -44.169 Base-Backbone interact. energy: 2.416 local terms energy: -51.055775 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -160.717438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.717438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.317740 (E_RNA) where: Base-Base interactions energy: -105.278 where: short stacking energy: -41.103 Base-Backbone interact. energy: -0.130 local terms energy: -58.909668 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -7.240 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -119.920411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.920411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386819 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -25.598 Base-Backbone interact. energy: -0.405 local terms energy: -52.057358 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -236.740718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.740718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.964310 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.253 local terms energy: -85.458695 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -211.893400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.893400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687346 (E_RNA) where: Base-Base interactions energy: -133.392 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.141 local terms energy: -79.357692 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -203.267166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.267166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528983 (E_RNA) where: Base-Base interactions energy: -130.587 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.132 local terms energy: -72.809830 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -12.197 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -216.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600247 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -53.121 Base-Backbone interact. energy: 0.562 local terms energy: -74.168951 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -163.531139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.531139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.241784 (E_RNA) where: Base-Base interactions energy: -107.913 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.608 local terms energy: -57.974525 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -179.539496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.539496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.404574 (E_RNA) where: Base-Base interactions energy: -120.977 where: short stacking energy: -42.108 Base-Backbone interact. energy: -0.863 local terms energy: -61.342877 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -167.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.387539 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.322 local terms energy: -55.399355 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -102.393521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.393521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.784062 (E_RNA) where: Base-Base interactions energy: -65.111 where: short stacking energy: -29.799 Base-Backbone interact. energy: -0.178 local terms energy: -48.495681 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -238.990904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.990904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.390259 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.461 local terms energy: -86.924191 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -19.959 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: 113 Temperature: 0.964286 Total energy: -225.633928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.633928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.901554 (E_RNA) where: Base-Base interactions energy: -143.555 where: short stacking energy: -63.721 Base-Backbone interact. energy: 0.223 local terms energy: -82.569640 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -198.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.554633 (E_RNA) where: Base-Base interactions energy: -128.053 where: short stacking energy: -40.287 Base-Backbone interact. energy: -1.880 local terms energy: -68.621914 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -207.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.578047 (E_RNA) where: Base-Base interactions energy: -131.808 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.667 local terms energy: -75.913532 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -187.444526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.512328 (E_RNA) where: Base-Base interactions energy: -121.789 where: short stacking energy: -46.442 Base-Backbone interact. energy: 1.649 local terms energy: -68.909887 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -186.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.436719 (E_RNA) where: Base-Base interactions energy: -122.451 where: short stacking energy: -43.413 Base-Backbone interact. energy: -0.197 local terms energy: -64.994647 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -169.152040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.152040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.279171 (E_RNA) where: Base-Base interactions energy: -111.320 where: short stacking energy: -41.583 Base-Backbone interact. energy: -1.026 local terms energy: -59.618308 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -120.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.955885 (E_RNA) where: Base-Base interactions energy: -81.498 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.155 local terms energy: -42.303152 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -234.749407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.749407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876038 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.280 local terms energy: -83.046117 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -16.348 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: 3 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -215.211049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.211049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.050231 (E_RNA) where: Base-Base interactions energy: -139.325 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.150 local terms energy: -76.574784 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -16.795 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -216.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.453485 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.540 local terms energy: -74.711452 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -189.088784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.088784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.221958 (E_RNA) where: Base-Base interactions energy: -131.318 where: short stacking energy: -46.958 Base-Backbone interact. energy: 1.595 local terms energy: -60.498980 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -196.360218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.360218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.667366 (E_RNA) where: Base-Base interactions energy: -128.412 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.555 local terms energy: -67.700388 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -9.772 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -187.274829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.274829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.019707 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -45.721 Base-Backbone interact. energy: -0.850 local terms energy: -61.282892 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -135.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.219140 (E_RNA) where: Base-Base interactions energy: -83.295 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.621 local terms energy: -58.302348 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -163.258050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.258050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.871144 (E_RNA) where: Base-Base interactions energy: -94.311 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.965 local terms energy: -69.594957 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -231.917144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.917144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051132 (E_RNA) where: Base-Base interactions energy: -149.798 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.251 local terms energy: -82.002188 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -234.228162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.228162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.251344 (E_RNA) where: Base-Base interactions energy: -149.923 where: short stacking energy: -62.438 Base-Backbone interact. energy: -0.656 local terms energy: -84.784016 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -214.170472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.513895 (E_RNA) where: Base-Base interactions energy: -139.772 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.036 local terms energy: -74.705164 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -195.891680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.891680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.004486 (E_RNA) where: Base-Base interactions energy: -123.622 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.644 local terms energy: -72.378279 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -186.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.752419 (E_RNA) where: Base-Base interactions energy: -116.929 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.205 local terms energy: -69.618635 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -144.492121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.492121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.392980 (E_RNA) where: Base-Base interactions energy: -94.880 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.363 local terms energy: -51.149963 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -143.705896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.705896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.032592 (E_RNA) where: Base-Base interactions energy: -91.366 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.500 local terms energy: -57.145544 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -135.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.426654 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.837 local terms energy: -54.355051 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -227.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.895201 (E_RNA) where: Base-Base interactions energy: -141.484 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.504 local terms energy: -85.987885 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -224.755425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.755425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.811931 (E_RNA) where: Base-Base interactions energy: -147.459 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.668 local terms energy: -77.481710 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -202.138171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.537034 (E_RNA) where: Base-Base interactions energy: -130.352 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.707 local terms energy: -71.478066 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -12.249 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -205.283559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.283559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635814 (E_RNA) where: Base-Base interactions energy: -136.763 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.550 local terms energy: -68.322416 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -170.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.082655 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.296 local terms energy: -52.160180 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -172.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.324378 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.395 local terms energy: -57.231570 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -153.897186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.897186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.574921 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -33.120 Base-Backbone interact. energy: -1.072 local terms energy: -53.737656 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -151.824572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.824572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.821265 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.586 local terms energy: -57.467528 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -5.630 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -240.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.902000 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.703 local terms energy: -88.473909 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -226.422152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.572390 (E_RNA) where: Base-Base interactions energy: -149.426 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.572 local terms energy: -76.574490 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -205.287729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060826 (E_RNA) where: Base-Base interactions energy: -139.519 where: short stacking energy: -56.433 Base-Backbone interact. energy: -0.550 local terms energy: -65.992478 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -201.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.054165 (E_RNA) where: Base-Base interactions energy: -134.037 where: short stacking energy: -48.536 Base-Backbone interact. energy: 0.174 local terms energy: -69.471495 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -159.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.006549 (E_RNA) where: Base-Base interactions energy: -102.590 where: short stacking energy: -37.508 Base-Backbone interact. energy: 0.022 local terms energy: -58.437968 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -174.749396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.749396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.022603 (E_RNA) where: Base-Base interactions energy: -121.453 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.511 local terms energy: -54.814692 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -3.716 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -153.128149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.828109 (E_RNA) where: Base-Base interactions energy: -98.119 where: short stacking energy: -27.087 Base-Backbone interact. energy: -0.524 local terms energy: -56.490457 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 1.700 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -167.079339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.079339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.297198 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -35.800 Base-Backbone interact. energy: 0.477 local terms energy: -61.170618 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -230.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.139081 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.825 local terms energy: -79.832649 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -219.223630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.223630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269843 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -67.108 Base-Backbone interact. energy: 0.200 local terms energy: -72.384879 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -203.099424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.099424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.184405 (E_RNA) where: Base-Base interactions energy: -135.030 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.080 local terms energy: -69.107040 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -191.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.010990 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.147 local terms energy: -68.379043 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 1.732 (S_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: 118 Temperature: 1.157143 Total energy: -162.371433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.371433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.585465 (E_RNA) where: Base-Base interactions energy: -107.031 where: short stacking energy: -44.917 Base-Backbone interact. energy: -1.252 local terms energy: -56.302397 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -181.229192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.229192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.438679 (E_RNA) where: Base-Base interactions energy: -124.705 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.746 local terms energy: -58.386511 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -175.711692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.646655 (E_RNA) where: Base-Base interactions energy: -117.784 where: short stacking energy: -44.065 Base-Backbone interact. energy: -0.422 local terms energy: -60.542235 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -132.169445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.169445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.781677 (E_RNA) where: Base-Base interactions energy: -92.893 where: short stacking energy: -29.255 Base-Backbone interact. energy: -1.492 local terms energy: -45.882614 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -229.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.423214 (E_RNA) where: Base-Base interactions energy: -147.791 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.413 local terms energy: -81.218393 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -217.613610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.613610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.345082 (E_RNA) where: Base-Base interactions energy: -145.783 where: short stacking energy: -61.785 Base-Backbone interact. energy: 2.354 local terms energy: -74.915863 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -211.479283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.479283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.935940 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.268 local terms energy: -70.395224 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.457 (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: 3 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -194.482761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936619 (E_RNA) where: Base-Base interactions energy: -131.559 where: short stacking energy: -55.377 Base-Backbone interact. energy: -0.045 local terms energy: -63.754202 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -2.998 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -154.240984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.240984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.806370 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.858 local terms energy: -55.459601 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -10.681 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -190.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.845494 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.109 local terms energy: -69.907801 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -180.250904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.250904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.952765 (E_RNA) where: Base-Base interactions energy: -127.689 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.891 local terms energy: -53.204759 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -151.471560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.471560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.557884 (E_RNA) where: Base-Base interactions energy: -102.484 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.132 local terms energy: -55.779101 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -224.933280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.933280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082500 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.356 local terms energy: -71.289194 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -13.264 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: 4 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -214.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.404291 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.476 local terms energy: -63.145918 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -208.191944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.191944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.500258 (E_RNA) where: Base-Base interactions energy: -132.767 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.276 local terms energy: -76.457364 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -196.404048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.404048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.083308 (E_RNA) where: Base-Base interactions energy: -134.785 where: short stacking energy: -58.011 Base-Backbone interact. energy: 0.009 local terms energy: -62.724271 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -182.428961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.162501 (E_RNA) where: Base-Base interactions energy: -125.957 where: short stacking energy: -45.904 Base-Backbone interact. energy: -0.318 local terms energy: -60.008755 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -145.926264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.126214 (E_RNA) where: Base-Base interactions energy: -87.654 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.887 local terms energy: -60.585194 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -172.933361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.933361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.036858 (E_RNA) where: Base-Base interactions energy: -119.526 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.279 local terms energy: -54.232331 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -165.206822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.206822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.908070 (E_RNA) where: Base-Base interactions energy: -117.831 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.960 local terms energy: -47.628331 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -1.689 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -233.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.605532 (E_RNA) where: Base-Base interactions energy: -153.469 where: short stacking energy: -56.346 Base-Backbone interact. energy: 0.395 local terms energy: -80.532168 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -203.556284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089159 (E_RNA) where: Base-Base interactions energy: -140.526 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.413 local terms energy: -63.150944 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -11.681 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -210.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470086 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -60.847 Base-Backbone interact. energy: -0.639 local terms energy: -70.776609 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -199.697896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.697896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266099 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.273 local terms energy: -65.052245 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -185.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.217204 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.638 local terms energy: -61.330504 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -175.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.046937 (E_RNA) where: Base-Base interactions energy: -118.140 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.303 local terms energy: -60.604493 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -129.240337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.240337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.250343 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -32.120 Base-Backbone interact. energy: -0.318 local terms energy: -49.049327 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -148.899665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.899665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.504158 (E_RNA) where: Base-Base interactions energy: -106.376 where: short stacking energy: -38.622 Base-Backbone interact. energy: 1.169 local terms energy: -51.418303 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -224.353786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.353786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.578831 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.528 local terms energy: -79.263429 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -207.979374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.394869 (E_RNA) where: Base-Base interactions energy: -141.449 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.352 local terms energy: -66.885704 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -218.816872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.816872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.924941 (E_RNA) where: Base-Base interactions energy: -149.166 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.571 local terms energy: -69.188529 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -15.676 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: 3 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -201.836426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.836426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014262 (E_RNA) where: Base-Base interactions energy: -130.461 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.058 local terms energy: -72.406108 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -167.661046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.661046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.450077 (E_RNA) where: Base-Base interactions energy: -109.593 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.658 local terms energy: -59.198572 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -167.579164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.579164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.817870 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.804 local terms energy: -50.674857 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -165.167238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.167238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.204444 (E_RNA) where: Base-Base interactions energy: -118.577 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.623 local terms energy: -48.299541 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -149.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.760286 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -34.931 Base-Backbone interact. energy: 0.131 local terms energy: -48.193504 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -0.877 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -220.693477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906551 (E_RNA) where: Base-Base interactions energy: -149.795 where: short stacking energy: -60.734 Base-Backbone interact. energy: 0.733 local terms energy: -72.285992 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -229.051647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075193 (E_RNA) where: Base-Base interactions energy: -153.326 where: short stacking energy: -67.153 Base-Backbone interact. energy: 0.455 local terms energy: -77.204685 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -219.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.903083 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.711 local terms energy: -77.191146 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -198.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.365444 (E_RNA) where: Base-Base interactions energy: -131.762 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.178 local terms energy: -68.199733 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.968 (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: 6 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -159.389563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.389563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.229232 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.570 local terms energy: -49.672003 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -177.577539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.577539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.942761 (E_RNA) where: Base-Base interactions energy: -124.887 where: short stacking energy: -44.403 Base-Backbone interact. energy: -1.481 local terms energy: -51.574529 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -4.251 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -156.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.662166 (E_RNA) where: Base-Base interactions energy: -106.702 where: short stacking energy: -35.976 Base-Backbone interact. energy: -0.792 local terms energy: -57.302489 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -116.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.845424 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -24.969 Base-Backbone interact. energy: -0.538 local terms energy: -50.548849 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -230.214341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278515 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.588 local terms energy: -75.616250 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -229.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929341 (E_RNA) where: Base-Base interactions energy: -151.954 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.402 local terms energy: -77.573267 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -206.366106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.366106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.778021 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -54.303 Base-Backbone interact. energy: 2.924 local terms energy: -72.713350 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -15.175 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: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -206.190662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.190662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.480192 (E_RNA) where: Base-Base interactions energy: -140.043 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.715 local terms energy: -65.722157 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -192.963390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235111 (E_RNA) where: Base-Base interactions energy: -123.819 where: short stacking energy: -44.973 Base-Backbone interact. energy: -0.797 local terms energy: -68.871219 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -177.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.374382 (E_RNA) where: Base-Base interactions energy: -114.935 where: short stacking energy: -46.937 Base-Backbone interact. energy: -0.837 local terms energy: -63.603203 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -158.221358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.221358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.920489 (E_RNA) where: Base-Base interactions energy: -108.993 where: short stacking energy: -41.021 Base-Backbone interact. energy: -0.774 local terms energy: -56.607313 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -122.652938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.652938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.860458 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -29.496 Base-Backbone interact. energy: -0.343 local terms energy: -65.642561 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -219.307096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.801043 (E_RNA) where: Base-Base interactions energy: -138.244 where: short stacking energy: -51.787 Base-Backbone interact. energy: 0.595 local terms energy: -82.152568 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -215.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.730314 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.272 local terms energy: -72.698992 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -206.639398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.639398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.105156 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.298 local terms energy: -69.848113 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -211.136527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.136527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.722914 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.401 local terms energy: -75.425526 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -210.924664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.953395 (E_RNA) where: Base-Base interactions energy: -145.452 where: short stacking energy: -56.064 Base-Backbone interact. energy: -1.150 local terms energy: -65.204469 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -175.910578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.910578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.334448 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.454 local terms energy: -54.407017 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -148.073127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.073127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.709641 (E_RNA) where: Base-Base interactions energy: -104.297 where: short stacking energy: -33.700 Base-Backbone interact. energy: 0.466 local terms energy: -50.286655 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -115.005070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.005070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142334 (E_RNA) where: Base-Base interactions energy: -83.647 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.789 local terms energy: -38.981906 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -2.895 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -221.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.883885 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.093 local terms energy: -75.904418 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -206.678152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.289144 (E_RNA) where: Base-Base interactions energy: -144.582 where: short stacking energy: -54.052 Base-Backbone interact. energy: 1.771 local terms energy: -64.478236 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -219.117329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.117329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.363538 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.243 local terms energy: -74.566025 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -186.258635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.655638 (E_RNA) where: Base-Base interactions energy: -121.391 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.436 local terms energy: -65.630691 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -201.319731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.630732 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -55.388 Base-Backbone interact. energy: -0.953 local terms energy: -62.250062 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -190.963063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.593258 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -48.371 Base-Backbone interact. energy: -0.536 local terms energy: -61.106164 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -12.437 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: 1 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -162.627754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.627754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339626 (E_RNA) where: Base-Base interactions energy: -119.979 where: short stacking energy: -40.077 Base-Backbone interact. energy: 0.190 local terms energy: -45.602867 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: 1.574 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -97.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.730493 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.643 local terms energy: -39.664595 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: 2.707 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -221.023405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.023405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202885 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -52.635 Base-Backbone interact. energy: 0.199 local terms energy: -74.279880 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -225.432265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792941 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.372 local terms energy: -78.325091 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -215.315856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.315856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.481892 (E_RNA) where: Base-Base interactions energy: -139.509 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.478 local terms energy: -75.495385 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -197.409492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.409492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.837377 (E_RNA) where: Base-Base interactions energy: -136.398 where: short stacking energy: -58.190 Base-Backbone interact. energy: -1.127 local terms energy: -61.409060 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -189.042336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.535818 (E_RNA) where: Base-Base interactions energy: -114.723 where: short stacking energy: -41.187 Base-Backbone interact. energy: -0.460 local terms energy: -74.774227 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.493 (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: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -171.214819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.214819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.520147 (E_RNA) where: Base-Base interactions energy: -115.322 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.144 local terms energy: -56.053866 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -143.934903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.934903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.666011 (E_RNA) where: Base-Base interactions energy: -91.076 where: short stacking energy: -31.059 Base-Backbone interact. energy: -1.134 local terms energy: -54.042372 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -101.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.619495 (E_RNA) where: Base-Base interactions energy: -73.503 where: short stacking energy: -22.010 Base-Backbone interact. energy: -0.769 local terms energy: -34.347618 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: 2.063 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -227.424079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.424079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.459993 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.169 local terms energy: -74.358637 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -220.240956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499989 (E_RNA) where: Base-Base interactions energy: -139.825 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.913 local terms energy: -80.175087 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -220.450468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.450468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736341 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.649 local terms energy: -68.530711 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -200.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.339173 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -45.819 Base-Backbone interact. energy: -1.713 local terms energy: -62.175341 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -175.105597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.105597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.457299 (E_RNA) where: Base-Base interactions energy: -121.563 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.422 local terms energy: -57.472813 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -161.203351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.203351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.264781 (E_RNA) where: Base-Base interactions energy: -107.345 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.355 local terms energy: -57.564796 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -158.569331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.569331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.978586 (E_RNA) where: Base-Base interactions energy: -104.767 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.546 local terms energy: -56.966676 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -131.258130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.258130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.037425 (E_RNA) where: Base-Base interactions energy: -78.047 where: short stacking energy: -23.943 Base-Backbone interact. energy: -0.104 local terms energy: -58.459611 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -231.320762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.568109 (E_RNA) where: Base-Base interactions energy: -149.093 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.221 local terms energy: -82.254731 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -219.559876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.559876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123853 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -59.937 Base-Backbone interact. energy: -0.650 local terms energy: -77.540123 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -210.836719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.358102 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.208 local terms energy: -72.734227 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -214.740741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.740741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.812273 (E_RNA) where: Base-Base interactions energy: -140.254 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.910 local terms energy: -73.648494 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -11.819 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: 6 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -183.827688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.827688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.124240 (E_RNA) where: Base-Base interactions energy: -120.060 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.709 local terms energy: -63.355734 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -168.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.111671 (E_RNA) where: Base-Base interactions energy: -105.491 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.540 local terms energy: -67.283432 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -157.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.769452 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.616 local terms energy: -51.337776 where: bonds (distance) C4'-P energy: -4.240 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -135.445547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.445547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.109527 (E_RNA) where: Base-Base interactions energy: -86.141 where: short stacking energy: -40.732 Base-Backbone interact. energy: -0.285 local terms energy: -53.684207 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 4.664 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -229.728558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.992167 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.830 local terms energy: -82.539187 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -244.393776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.508759 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -72.808 Base-Backbone interact. energy: 0.037 local terms energy: -84.037345 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -217.787120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.356085 (E_RNA) where: Base-Base interactions energy: -141.129 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.897 local terms energy: -77.329965 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -212.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298452 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -61.113 Base-Backbone interact. energy: -1.127 local terms energy: -69.641048 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -202.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.313066 (E_RNA) where: Base-Base interactions energy: -137.432 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.423 local terms energy: -65.458484 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -177.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.899268 (E_RNA) where: Base-Base interactions energy: -121.058 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.662 local terms energy: -58.842791 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -151.472658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.472658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.761513 (E_RNA) where: Base-Base interactions energy: -93.355 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.358 local terms energy: -62.424534 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 4.289 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -148.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.819646 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.253 local terms energy: -64.411611 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -213.277250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685713 (E_RNA) where: Base-Base interactions energy: -137.172 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.890 local terms energy: -75.624614 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -10.973 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -245.236435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.236435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.386995 (E_RNA) where: Base-Base interactions energy: -163.126 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.247 local terms energy: -82.054944 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -216.575160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.480761 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -55.607 Base-Backbone interact. energy: 0.133 local terms energy: -79.431324 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -213.882716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.882716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925096 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -56.294 Base-Backbone interact. energy: -1.231 local terms energy: -76.022574 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -200.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361484 (E_RNA) where: Base-Base interactions energy: -138.418 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.807 local terms energy: -62.136420 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -160.733902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.733902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.317690 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.491 local terms energy: -49.218500 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -3.883 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -173.632208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.632208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.936674 (E_RNA) where: Base-Base interactions energy: -125.772 where: short stacking energy: -45.930 Base-Backbone interact. energy: -1.593 local terms energy: -47.763195 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -140.029635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.094235 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -34.343 Base-Backbone interact. energy: 0.906 local terms energy: -43.466780 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -234.471559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.471559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.719382 (E_RNA) where: Base-Base interactions energy: -160.217 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.326 local terms energy: -76.175464 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -217.976729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.114127 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.736 local terms energy: -71.952473 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -221.857438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.857438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.870348 (E_RNA) where: Base-Base interactions energy: -144.421 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.958 local terms energy: -76.490634 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -206.568014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.697134 (E_RNA) where: Base-Base interactions energy: -141.421 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.093 local terms energy: -65.183252 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -196.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.109903 (E_RNA) where: Base-Base interactions energy: -137.588 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.815 local terms energy: -58.707037 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -142.995444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.995444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.258712 (E_RNA) where: Base-Base interactions energy: -102.287 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.075 local terms energy: -42.953545 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -1.359 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -153.273773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.273773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.193570 (E_RNA) where: Base-Base interactions energy: -107.486 where: short stacking energy: -40.846 Base-Backbone interact. energy: -0.635 local terms energy: -48.072852 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -159.762517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.762517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.696747 (E_RNA) where: Base-Base interactions energy: -114.951 where: short stacking energy: -42.590 Base-Backbone interact. energy: 1.608 local terms energy: -50.674430 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -6.781 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -1.741 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -235.466184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.466184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.645082 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.054 local terms energy: -81.674137 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -220.101876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.101876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.262637 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.887 local terms energy: -75.779594 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -214.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721289 (E_RNA) where: Base-Base interactions energy: -138.257 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.495 local terms energy: -75.969671 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -199.742485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.742485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.764833 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -50.877 Base-Backbone interact. energy: 2.025 local terms energy: -70.866262 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -205.121947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.253386 (E_RNA) where: Base-Base interactions energy: -138.868 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.141 local terms energy: -66.243988 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -157.897097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.897097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.707956 (E_RNA) where: Base-Base interactions energy: -98.306 where: short stacking energy: -39.948 Base-Backbone interact. energy: -0.375 local terms energy: -64.818363 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -145.371098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.371098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.997031 (E_RNA) where: Base-Base interactions energy: -96.366 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.205 local terms energy: -54.426215 where: bonds (distance) C4'-P energy: -6.145 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -109.252834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.252834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050359 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -25.896 Base-Backbone interact. energy: -0.456 local terms energy: -41.574959 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -248.383465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.383465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450214 (E_RNA) where: Base-Base interactions energy: -159.275 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.113 local terms energy: -89.178068 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -214.851984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.851984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.883829 (E_RNA) where: Base-Base interactions energy: -139.321 where: short stacking energy: -52.808 Base-Backbone interact. energy: -1.716 local terms energy: -73.845991 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -205.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729339 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.718 local terms energy: -69.114207 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -206.359858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.359858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487375 (E_RNA) where: Base-Base interactions energy: -136.608 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.903 local terms energy: -68.976369 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -9.870 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -204.802157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.802157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875464 (E_RNA) where: Base-Base interactions energy: -133.179 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.412 local terms energy: -71.324417 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -152.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.327992 (E_RNA) where: Base-Base interactions energy: -95.802 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.096 local terms energy: -60.705875 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -138.532976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.532976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.563405 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.424 local terms energy: -54.968648 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -120.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.834350 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.330 local terms energy: -43.087543 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -230.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195715 (E_RNA) where: Base-Base interactions energy: -151.877 where: short stacking energy: -67.548 Base-Backbone interact. energy: -0.185 local terms energy: -78.523013 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -211.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103785 (E_RNA) where: Base-Base interactions energy: -132.164 where: short stacking energy: -55.358 Base-Backbone interact. energy: 0.148 local terms energy: -80.087524 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -14.189 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -210.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.522953 (E_RNA) where: Base-Base interactions energy: -133.804 where: short stacking energy: -52.714 Base-Backbone interact. energy: -1.086 local terms energy: -75.632101 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -13.249 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -201.525152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.525152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.329041 (E_RNA) where: Base-Base interactions energy: -133.849 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.327 local terms energy: -69.381318 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -195.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.824750 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -49.993 Base-Backbone interact. energy: -1.507 local terms energy: -63.967408 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -146.531905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.531905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.683399 (E_RNA) where: Base-Base interactions energy: -98.001 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.391 local terms energy: -52.290725 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -13.522 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -139.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.212373 (E_RNA) where: Base-Base interactions energy: -88.919 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.165 local terms energy: -56.361966 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -136.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.849046 (E_RNA) where: Base-Base interactions energy: -93.698 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.917 local terms energy: -46.478225 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -230.668284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.668284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123866 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.540 local terms energy: -87.180986 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -214.919179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.035462 (E_RNA) where: Base-Base interactions energy: -142.280 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.894 local terms energy: -71.860903 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -216.177352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.579658 (E_RNA) where: Base-Base interactions energy: -142.435 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.601 local terms energy: -74.977664 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -214.744173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.984909 (E_RNA) where: Base-Base interactions energy: -139.061 where: short stacking energy: -55.830 Base-Backbone interact. energy: -1.157 local terms energy: -74.766984 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -200.214723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.214723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.241562 (E_RNA) where: Base-Base interactions energy: -128.541 where: short stacking energy: -44.342 Base-Backbone interact. energy: -1.233 local terms energy: -70.467669 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -168.345206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.345206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.749224 (E_RNA) where: Base-Base interactions energy: -108.256 where: short stacking energy: -42.947 Base-Backbone interact. energy: 0.687 local terms energy: -62.531740 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -128.169363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.169363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.931141 (E_RNA) where: Base-Base interactions energy: -83.477 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.238 local terms energy: -49.216379 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -4.283 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -130.442910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.442910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.107622 (E_RNA) where: Base-Base interactions energy: -81.733 where: short stacking energy: -43.297 Base-Backbone interact. energy: -0.507 local terms energy: -51.868389 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -236.349156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.349156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.546197 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.761 local terms energy: -89.141727 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -220.689697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.776165 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.407 local terms energy: -79.591143 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -212.400564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.400564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.047945 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.491 local terms energy: -75.373454 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -210.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.761969 (E_RNA) where: Base-Base interactions energy: -135.694 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.853 local terms energy: -74.215005 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -14.650 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -197.986609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.986609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201869 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -46.259 Base-Backbone interact. energy: 0.072 local terms energy: -63.247723 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -127.839472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.839472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.592372 (E_RNA) where: Base-Base interactions energy: -84.712 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.274 local terms energy: -55.606399 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 12.753 (S_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: 137 Temperature: 1.285714 Total energy: -161.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.574131 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -37.389 Base-Backbone interact. energy: 0.421 local terms energy: -46.944354 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -3.420 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -141.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.832632 (E_RNA) where: Base-Base interactions energy: -93.619 where: short stacking energy: -29.910 Base-Backbone interact. energy: 0.347 local terms energy: -54.560078 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -222.530665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.646521 (E_RNA) where: Base-Base interactions energy: -143.662 where: short stacking energy: -57.818 Base-Backbone interact. energy: 0.545 local terms energy: -79.529153 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -237.384876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.384876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.494021 (E_RNA) where: Base-Base interactions energy: -146.158 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.299 local terms energy: -91.185568 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -213.852038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.852038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897958 (E_RNA) where: Base-Base interactions energy: -140.988 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.630 local terms energy: -72.279539 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -206.961765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.961765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.388190 (E_RNA) where: Base-Base interactions energy: -141.052 where: short stacking energy: -53.448 Base-Backbone interact. energy: 0.657 local terms energy: -67.061793 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -146.047260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.047260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.943905 (E_RNA) where: Base-Base interactions energy: -96.901 where: short stacking energy: -42.974 Base-Backbone interact. energy: -0.189 local terms energy: -53.854414 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -1.620 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -190.369117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.369117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.887319 (E_RNA) where: Base-Base interactions energy: -131.084 where: short stacking energy: -49.666 Base-Backbone interact. energy: -1.040 local terms energy: -58.762814 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -136.345637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.345637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.129068 (E_RNA) where: Base-Base interactions energy: -79.296 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.401 local terms energy: -58.432888 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -5.578 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -169.156771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.156771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.599885 (E_RNA) where: Base-Base interactions energy: -110.858 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.800 local terms energy: -58.942664 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -230.133396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.133396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594220 (E_RNA) where: Base-Base interactions energy: -151.999 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.600 local terms energy: -78.981621 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -234.036681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.036681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.075059 (E_RNA) where: Base-Base interactions energy: -154.979 where: short stacking energy: -71.145 Base-Backbone interact. energy: 1.886 local terms energy: -80.982148 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -217.281441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.281441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.518816 (E_RNA) where: Base-Base interactions energy: -140.801 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.460 local terms energy: -76.257843 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -14.367 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: 2 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -197.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.925456 (E_RNA) where: Base-Base interactions energy: -128.848 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.945 local terms energy: -70.162753 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -163.009530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.069819 (E_RNA) where: Base-Base interactions energy: -105.461 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.978 local terms energy: -60.080996 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -179.539281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.539281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.856919 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.799 local terms energy: -62.776065 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -11.696 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -118.236242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.236242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996245 (E_RNA) where: Base-Base interactions energy: -74.792 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.397 local terms energy: -52.807510 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -172.234653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.234653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.809482 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -43.362 Base-Backbone interact. energy: 1.799 local terms energy: -56.569274 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -243.251981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.251981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.346043 (E_RNA) where: Base-Base interactions energy: -160.547 where: short stacking energy: -76.065 Base-Backbone interact. energy: -0.218 local terms energy: -83.177738 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -221.919384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.919384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.226860 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.544 local terms energy: -72.893252 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -19.955 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -213.546399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.546399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749467 (E_RNA) where: Base-Base interactions energy: -144.611 where: short stacking energy: -60.234 Base-Backbone interact. energy: 2.787 local terms energy: -71.925951 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -208.714290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.888515 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.582 local terms energy: -70.424309 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -193.572783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.572783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.217338 (E_RNA) where: Base-Base interactions energy: -127.730 where: short stacking energy: -49.118 Base-Backbone interact. energy: 0.090 local terms energy: -66.577817 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -146.959421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.959421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.172552 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -32.238 Base-Backbone interact. energy: -1.090 local terms energy: -50.405560 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -164.241262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.241262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.794804 (E_RNA) where: Base-Base interactions energy: -106.627 where: short stacking energy: -43.557 Base-Backbone interact. energy: 0.623 local terms energy: -63.790628 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -95.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.254788 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -27.945 Base-Backbone interact. energy: 1.589 local terms energy: -42.406325 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 10.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -238.554537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.554537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826885 (E_RNA) where: Base-Base interactions energy: -156.190 where: short stacking energy: -68.069 Base-Backbone interact. energy: -0.229 local terms energy: -82.407580 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -223.017987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.473947 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.460 local terms energy: -76.015883 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -15.103 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: 6 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -207.459084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.459084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.482377 (E_RNA) where: Base-Base interactions energy: -135.023 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.432 local terms energy: -72.027220 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -205.635356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.635356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334211 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.532 local terms energy: -75.820759 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -193.264804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.660984 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.779 local terms energy: -61.740210 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -183.513048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.513048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413408 (E_RNA) where: Base-Base interactions energy: -124.356 where: short stacking energy: -47.052 Base-Backbone interact. energy: 0.616 local terms energy: -62.673552 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -138.660604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.660604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.647266 (E_RNA) where: Base-Base interactions energy: -87.861 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.483 local terms energy: -55.302893 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -128.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.922058 (E_RNA) where: Base-Base interactions energy: -76.132 where: short stacking energy: -27.522 Base-Backbone interact. energy: 0.338 local terms energy: -59.127679 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -242.151744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.151744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353817 (E_RNA) where: Base-Base interactions energy: -162.795 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.218 local terms energy: -80.134027 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -221.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676121 (E_RNA) where: Base-Base interactions energy: -147.898 where: short stacking energy: -59.843 Base-Backbone interact. energy: 1.993 local terms energy: -75.771600 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -210.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.297058 (E_RNA) where: Base-Base interactions energy: -134.417 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.487 local terms energy: -76.393146 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -215.222039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.222039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373937 (E_RNA) where: Base-Base interactions energy: -136.970 where: short stacking energy: -52.854 Base-Backbone interact. energy: -0.290 local terms energy: -78.114537 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -174.785052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.271777 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -45.068 Base-Backbone interact. energy: -1.089 local terms energy: -59.164140 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -168.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.025088 (E_RNA) where: Base-Base interactions energy: -114.781 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.567 local terms energy: -59.677799 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -6.206 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -132.941484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.999074 (E_RNA) where: Base-Base interactions energy: -85.562 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.369 local terms energy: -56.067488 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -97.454831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.454831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.927569 (E_RNA) where: Base-Base interactions energy: -72.613 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.425 local terms energy: -36.889791 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: 1.453 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -243.446720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.446720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.712514 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.200 local terms energy: -85.274772 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -229.533822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533822 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.489 local terms energy: -78.633354 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -208.406267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.406267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567115 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -53.818 Base-Backbone interact. energy: -0.380 local terms energy: -70.863234 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -212.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.254730 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -53.083 Base-Backbone interact. energy: -0.428 local terms energy: -71.292688 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -184.879189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.540691 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -48.104 Base-Backbone interact. energy: -1.952 local terms energy: -54.829757 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -149.879623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.879623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325673 (E_RNA) where: Base-Base interactions energy: -101.488 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.469 local terms energy: -50.368851 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -143.091125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.091125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.052986 (E_RNA) where: Base-Base interactions energy: -84.390 where: short stacking energy: -38.327 Base-Backbone interact. energy: -0.163 local terms energy: -62.499906 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -92.231625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067258 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -26.784 Base-Backbone interact. energy: -0.505 local terms energy: -48.208357 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: 0.155 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -223.131902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259344 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.456 local terms energy: -77.360960 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -15.502 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: 3 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -234.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923597 (E_RNA) where: Base-Base interactions energy: -153.809 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.241 local terms energy: -81.781093 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -215.515116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.515116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.930233 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.095 local terms energy: -73.266101 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -197.630535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.630535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.256066 (E_RNA) where: Base-Base interactions energy: -123.753 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.796 local terms energy: -73.707478 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -187.613822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.613822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.802761 (E_RNA) where: Base-Base interactions energy: -127.070 where: short stacking energy: -50.258 Base-Backbone interact. energy: 0.073 local terms energy: -60.806053 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -159.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.292822 (E_RNA) where: Base-Base interactions energy: -102.156 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.086 local terms energy: -60.139987 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -5.481 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -118.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699749 (E_RNA) where: Base-Base interactions energy: -71.438 where: short stacking energy: -28.392 Base-Backbone interact. energy: -1.177 local terms energy: -57.084348 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -116.517168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.517168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.961392 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -27.840 Base-Backbone interact. energy: -0.146 local terms energy: -56.475624 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 6.444 (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: 145 Temperature: 0.900000 Total energy: -228.505265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.505265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572429 (E_RNA) where: Base-Base interactions energy: -151.442 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.278 local terms energy: -76.853154 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -228.294112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.294112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.434830 (E_RNA) where: Base-Base interactions energy: -144.308 where: short stacking energy: -63.664 Base-Backbone interact. energy: -0.398 local terms energy: -84.230630 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.141 (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: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -216.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.914771 (E_RNA) where: Base-Base interactions energy: -143.937 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.275 local terms energy: -72.703088 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -200.905419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.205671 (E_RNA) where: Base-Base interactions energy: -131.850 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.741 local terms energy: -68.614293 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -196.638306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.638306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.495284 (E_RNA) where: Base-Base interactions energy: -126.745 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.835 local terms energy: -69.915372 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -119.822020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.822020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812784 (E_RNA) where: Base-Base interactions energy: -70.257 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.317 local terms energy: -54.239350 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -161.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.547764 (E_RNA) where: Base-Base interactions energy: -117.776 where: short stacking energy: -41.920 Base-Backbone interact. energy: 1.197 local terms energy: -51.363383 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -114.533214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.533214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.964125 (E_RNA) where: Base-Base interactions energy: -73.542 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.361 local terms energy: -51.060994 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 10.431 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -235.567257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.567257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814196 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.523 local terms energy: -82.265380 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -233.065522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.065522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.221081 (E_RNA) where: Base-Base interactions energy: -149.361 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.516 local terms energy: -83.343333 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -203.628461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.628461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.647880 (E_RNA) where: Base-Base interactions energy: -126.601 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.828 local terms energy: -76.218686 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -188.442069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.442069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.600048 (E_RNA) where: Base-Base interactions energy: -127.821 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.495 local terms energy: -60.283998 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -203.705182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.705182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.104380 (E_RNA) where: Base-Base interactions energy: -129.476 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.934 local terms energy: -73.693666 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -141.835997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.653415 (E_RNA) where: Base-Base interactions energy: -93.741 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.326 local terms energy: -54.585634 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 6.817 (S_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: 146 Temperature: 1.285714 Total energy: -118.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.030655 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -31.001 Base-Backbone interact. energy: 0.263 local terms energy: -62.935516 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -126.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.640499 (E_RNA) where: Base-Base interactions energy: -77.352 where: short stacking energy: -25.827 Base-Backbone interact. energy: -1.202 local terms energy: -53.162084 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -234.189314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.189314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.975794 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -69.363 Base-Backbone interact. energy: -0.227 local terms energy: -80.971841 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -220.244545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.244545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570764 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.306 local terms energy: -72.038646 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -192.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.344771 (E_RNA) where: Base-Base interactions energy: -127.715 where: short stacking energy: -44.303 Base-Backbone interact. energy: -1.319 local terms energy: -64.311235 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -9.626 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: 2 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -191.594045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.594045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818418 (E_RNA) where: Base-Base interactions energy: -131.819 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.727 local terms energy: -61.366115 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -189.892911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.892911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.980526 (E_RNA) where: Base-Base interactions energy: -123.035 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.688 local terms energy: -66.257866 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -131.242077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990802 (E_RNA) where: Base-Base interactions energy: -81.311 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.395 local terms energy: -51.288039 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -69.501984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.501984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.785785 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -24.835 Base-Backbone interact. energy: -1.041 local terms energy: -57.482818 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 19.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -117.757197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.757197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.737225 (E_RNA) where: Base-Base interactions energy: -80.593 where: short stacking energy: -29.861 Base-Backbone interact. energy: -0.790 local terms energy: -47.347827 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -220.827004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.827004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.009469 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.528 local terms energy: -73.167558 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -232.534631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.534631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617006 (E_RNA) where: Base-Base interactions energy: -149.781 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.118 local terms energy: -83.789633 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -206.715927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.280167 (E_RNA) where: Base-Base interactions energy: -140.278 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.688 local terms energy: -66.313430 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -180.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.576590 (E_RNA) where: Base-Base interactions energy: -124.975 where: short stacking energy: -38.710 Base-Backbone interact. energy: 0.528 local terms energy: -56.129263 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -203.015684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.464484 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -57.544 Base-Backbone interact. energy: -0.671 local terms energy: -83.001982 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -140.079690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.079690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.748329 (E_RNA) where: Base-Base interactions energy: -86.808 where: short stacking energy: -40.115 Base-Backbone interact. energy: -0.250 local terms energy: -58.720921 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -135.725537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.725537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.881749 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.947 local terms energy: -52.922388 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -66.267566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.267566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.275125 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -5.551 Base-Backbone interact. energy: -0.753 local terms energy: -39.730476 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 9.008 (S_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: 149 Temperature: 0.900000 Total energy: -234.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.527819 (E_RNA) where: Base-Base interactions energy: -153.645 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.147 local terms energy: -80.802494 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -239.829679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.829679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.875788 (E_RNA) where: Base-Base interactions energy: -156.870 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.090 local terms energy: -83.848900 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -212.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.496806 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -51.208 Base-Backbone interact. energy: 1.068 local terms energy: -72.460200 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -201.377835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820298 (E_RNA) where: Base-Base interactions energy: -134.563 where: short stacking energy: -55.483 Base-Backbone interact. energy: 0.241 local terms energy: -67.498508 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -177.481231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.960155 (E_RNA) where: Base-Base interactions energy: -121.574 where: short stacking energy: -44.490 Base-Backbone interact. energy: -1.007 local terms energy: -55.379160 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -142.659436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.828847 (E_RNA) where: Base-Base interactions energy: -95.535 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.405 local terms energy: -48.155237 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -136.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.960767 (E_RNA) where: Base-Base interactions energy: -79.654 where: short stacking energy: -31.042 Base-Backbone interact. energy: -0.985 local terms energy: -59.701521 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -52.668349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.668349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.343713 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -16.210 Base-Backbone interact. energy: -0.793 local terms energy: -41.988328 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 19.675 (S_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: 150 Temperature: 0.900000 Total energy: -234.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.375412 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.348 local terms energy: -79.146107 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -19.403 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: 3 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -232.665871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.665871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.882354 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.109 local terms energy: -80.787737 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -205.183492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.183492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640341 (E_RNA) where: Base-Base interactions energy: -140.466 where: short stacking energy: -50.738 Base-Backbone interact. energy: -1.091 local terms energy: -64.720086 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -199.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.920691 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -44.594 Base-Backbone interact. energy: -0.589 local terms energy: -73.876837 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -179.254095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.254095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.494339 (E_RNA) where: Base-Base interactions energy: -119.850 where: short stacking energy: -44.122 Base-Backbone interact. energy: -0.920 local terms energy: -59.724116 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -141.118122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676873 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.026 local terms energy: -51.333590 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -126.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.199027 (E_RNA) where: Base-Base interactions energy: -78.157 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.683 local terms energy: -53.358975 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -79.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.450679 (E_RNA) where: Base-Base interactions energy: -36.194 where: short stacking energy: -17.224 Base-Backbone interact. energy: 2.450 local terms energy: -57.706743 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 12.286 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -233.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.351644 (E_RNA) where: Base-Base interactions energy: -157.043 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.476 local terms energy: -75.887551 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.124 (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: 2 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -209.639092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.639092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.744876 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.798 local terms energy: -70.864103 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -221.599267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.599267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.745704 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.095 local terms energy: -82.089515 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -21.678 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: 6 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -193.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.702890 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -58.478 Base-Backbone interact. energy: -0.535 local terms energy: -57.324669 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -189.619270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.619270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.954689 (E_RNA) where: Base-Base interactions energy: -129.274 where: short stacking energy: -42.263 Base-Backbone interact. energy: 4.936 local terms energy: -65.616493 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -137.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.564415 (E_RNA) where: Base-Base interactions energy: -89.193 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.715 local terms energy: -55.656676 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -150.695461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.695461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.449890 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.328 local terms energy: -50.545203 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -5.977 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -79.576706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.576706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.419834 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -21.673 Base-Backbone interact. energy: -0.725 local terms energy: -55.267885 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -228.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.321341 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.374 local terms energy: -70.162056 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.199 (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: 2 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -222.235513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.296996 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -59.344 Base-Backbone interact. energy: 0.865 local terms energy: -76.726624 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -202.044443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.459712 (E_RNA) where: Base-Base interactions energy: -134.907 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.364 local terms energy: -67.189254 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -223.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.800997 (E_RNA) where: Base-Base interactions energy: -147.487 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.289 local terms energy: -76.024732 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -19.315 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -193.557435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.557435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.020902 (E_RNA) where: Base-Base interactions energy: -124.645 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.220 local terms energy: -69.156185 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -131.844984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.844984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045874 (E_RNA) where: Base-Base interactions energy: -87.762 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.670 local terms energy: -46.613973 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -8.729 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -141.105113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.105113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.066614 (E_RNA) where: Base-Base interactions energy: -96.605 where: short stacking energy: -33.731 Base-Backbone interact. energy: -0.812 local terms energy: -50.649483 where: bonds (distance) C4'-P energy: -4.759 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -97.480453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.480453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.123251 (E_RNA) where: Base-Base interactions energy: -51.374 where: short stacking energy: -17.924 Base-Backbone interact. energy: -0.589 local terms energy: -50.465066 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -238.177125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.177125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628058 (E_RNA) where: Base-Base interactions energy: -157.307 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.459 local terms energy: -80.861495 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -199.976089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.144506 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.233 local terms energy: -80.804684 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -211.456527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.456527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.529976 (E_RNA) where: Base-Base interactions energy: -141.328 where: short stacking energy: -56.689 Base-Backbone interact. energy: 0.075 local terms energy: -71.530384 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -216.198224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.198224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533402 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -64.573 Base-Backbone interact. energy: -0.390 local terms energy: -72.310204 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -18.489 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: 153 Temperature: 1.157143 Total energy: -176.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.958980 (E_RNA) where: Base-Base interactions energy: -116.400 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.438 local terms energy: -61.120479 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -162.726299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.041625 (E_RNA) where: Base-Base interactions energy: -105.012 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.530 local terms energy: -62.499117 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 5.315 (S_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: 153 Temperature: 1.285714 Total energy: -125.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.862133 (E_RNA) where: Base-Base interactions energy: -82.594 where: short stacking energy: -35.632 Base-Backbone interact. energy: -0.119 local terms energy: -48.312699 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -2.277 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -79.551837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.551837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499183 (E_RNA) where: Base-Base interactions energy: -40.731 where: short stacking energy: -18.490 Base-Backbone interact. energy: -0.901 local terms energy: -48.866547 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -9.558 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -210.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.308391 (E_RNA) where: Base-Base interactions energy: -139.694 where: short stacking energy: -56.454 Base-Backbone interact. energy: 0.845 local terms energy: -71.458957 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -228.465006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.465006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.639701 (E_RNA) where: Base-Base interactions energy: -149.970 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.473 local terms energy: -79.025556 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -214.232835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.232835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.328302 (E_RNA) where: Base-Base interactions energy: -144.605 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.845 local terms energy: -68.877914 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -217.170215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.170215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.946300 (E_RNA) where: Base-Base interactions energy: -142.835 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.221 local terms energy: -75.889791 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -184.477183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.477183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.703945 (E_RNA) where: Base-Base interactions energy: -120.410 where: short stacking energy: -39.740 Base-Backbone interact. energy: -0.814 local terms energy: -63.480124 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -151.775829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.775829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.383754 (E_RNA) where: Base-Base interactions energy: -91.836 where: short stacking energy: -39.303 Base-Backbone interact. energy: -1.041 local terms energy: -62.506549 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -145.233589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.233589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984511 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -22.981 Base-Backbone interact. energy: -0.345 local terms energy: -52.225907 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -4.813 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -97.411592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.227934 (E_RNA) where: Base-Base interactions energy: -59.167 where: short stacking energy: -22.130 Base-Backbone interact. energy: 0.867 local terms energy: -47.928361 where: bonds (distance) C4'-P energy: -7.146 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 8.816 (S_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: 155 Temperature: 0.900000 Total energy: -220.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.710671 (E_RNA) where: Base-Base interactions energy: -143.184 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.522 local terms energy: -77.075901 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -222.192966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.192966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276518 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.798 local terms energy: -72.646169 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -224.940898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.940898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.111959 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.976 local terms energy: -80.147134 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -216.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.069027 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.180 local terms energy: -72.027659 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -189.305341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.305341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661744 (E_RNA) where: Base-Base interactions energy: -127.044 where: short stacking energy: -43.945 Base-Backbone interact. energy: 2.130 local terms energy: -64.748035 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -161.272831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.562084 (E_RNA) where: Base-Base interactions energy: -115.899 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.355 local terms energy: -48.308832 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 3.289 (S_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: 155 Temperature: 1.285714 Total energy: -144.722492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.301842 (E_RNA) where: Base-Base interactions energy: -93.529 where: short stacking energy: -26.593 Base-Backbone interact. energy: 0.550 local terms energy: -54.322875 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 2.579 (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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -97.748962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.748962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.751428 (E_RNA) where: Base-Base interactions energy: -63.681 where: short stacking energy: -21.587 Base-Backbone interact. energy: 0.206 local terms energy: -50.321281 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -241.171133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.171133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.250039 (E_RNA) where: Base-Base interactions energy: -160.501 where: short stacking energy: -70.750 Base-Backbone interact. energy: -1.003 local terms energy: -82.729046 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -206.378760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.378760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.720857 (E_RNA) where: Base-Base interactions energy: -138.646 where: short stacking energy: -58.226 Base-Backbone interact. energy: 0.118 local terms energy: -69.024705 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -217.164642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.164642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.510616 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.322 local terms energy: -76.647612 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -209.218469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.823784 (E_RNA) where: Base-Base interactions energy: -143.513 where: short stacking energy: -59.815 Base-Backbone interact. energy: -0.570 local terms energy: -65.741066 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -163.867672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.867672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.159731 (E_RNA) where: Base-Base interactions energy: -100.676 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.808 local terms energy: -64.676562 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 2.292 (S_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: 156 Temperature: 1.221429 Total energy: -179.967591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.967591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.188730 (E_RNA) where: Base-Base interactions energy: -126.655 where: short stacking energy: -46.992 Base-Backbone interact. energy: -0.542 local terms energy: -53.992080 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -131.731276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.731276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.807097 (E_RNA) where: Base-Base interactions energy: -81.884 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.327 local terms energy: -57.596304 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -110.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.500054 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.048 local terms energy: -46.912811 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -237.345353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.345353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.049651 (E_RNA) where: Base-Base interactions energy: -160.557 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.086 local terms energy: -80.130005 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -216.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.178465 (E_RNA) where: Base-Base interactions energy: -143.706 where: short stacking energy: -58.813 Base-Backbone interact. energy: -0.324 local terms energy: -73.148050 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -211.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.714114 (E_RNA) where: Base-Base interactions energy: -136.679 where: short stacking energy: -53.830 Base-Backbone interact. energy: 0.514 local terms energy: -75.923567 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -165.374212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.887708 (E_RNA) where: Base-Base interactions energy: -102.464 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.654 local terms energy: -67.769847 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 5.513 (S_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: 157 Temperature: 1.157143 Total energy: -192.736410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.736410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.560345 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -48.671 Base-Backbone interact. energy: 0.570 local terms energy: -67.088549 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -170.131845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.131845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.981122 (E_RNA) where: Base-Base interactions energy: -104.642 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.341 local terms energy: -65.997936 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -147.622319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.622319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.577892 (E_RNA) where: Base-Base interactions energy: -99.777 where: short stacking energy: -28.069 Base-Backbone interact. energy: -0.206 local terms energy: -49.594408 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -147.608396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.608396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.027467 (E_RNA) where: Base-Base interactions energy: -95.337 where: short stacking energy: -42.147 Base-Backbone interact. energy: 1.944 local terms energy: -57.634791 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -224.635622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.635622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932978 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -61.826 Base-Backbone interact. energy: 0.327 local terms energy: -82.012946 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -214.469898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716042 (E_RNA) where: Base-Base interactions energy: -132.374 where: short stacking energy: -50.255 Base-Backbone interact. energy: -1.091 local terms energy: -82.409503 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -195.264121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757981 (E_RNA) where: Base-Base interactions energy: -126.852 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.952 local terms energy: -68.496853 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -171.740289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.740289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.948147 (E_RNA) where: Base-Base interactions energy: -108.603 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.957 local terms energy: -64.388479 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -182.917005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.917005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.211805 (E_RNA) where: Base-Base interactions energy: -117.373 where: short stacking energy: -44.900 Base-Backbone interact. energy: 3.211 local terms energy: -69.049370 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -189.914986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.914986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.310967 (E_RNA) where: Base-Base interactions energy: -124.795 where: short stacking energy: -49.919 Base-Backbone interact. energy: 0.003 local terms energy: -65.883060 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -139.855381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.855381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.895821 (E_RNA) where: Base-Base interactions energy: -89.362 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.874 local terms energy: -53.659531 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -124.293010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.293010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.690310 (E_RNA) where: Base-Base interactions energy: -79.335 where: short stacking energy: -32.274 Base-Backbone interact. energy: 0.842 local terms energy: -49.197310 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -225.498555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.563455 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.231 local terms energy: -82.449885 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -219.498999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.586893 (E_RNA) where: Base-Base interactions energy: -143.970 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.635 local terms energy: -76.114177 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -226.240199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.240199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309516 (E_RNA) where: Base-Base interactions energy: -140.550 where: short stacking energy: -55.996 Base-Backbone interact. energy: -0.375 local terms energy: -85.905286 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -182.126317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.126317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.493467 (E_RNA) where: Base-Base interactions energy: -123.419 where: short stacking energy: -40.390 Base-Backbone interact. energy: -1.149 local terms energy: -57.925966 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -157.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.309345 (E_RNA) where: Base-Base interactions energy: -105.295 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.718 local terms energy: -52.947183 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -6.018 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -198.615458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.632746 (E_RNA) where: Base-Base interactions energy: -134.488 where: short stacking energy: -54.258 Base-Backbone interact. energy: -0.409 local terms energy: -64.001573 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -139.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.874968 (E_RNA) where: Base-Base interactions energy: -96.527 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.782 local terms energy: -47.566040 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -0.961 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -129.680427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.680427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.429877 (E_RNA) where: Base-Base interactions energy: -92.346 where: short stacking energy: -26.331 Base-Backbone interact. energy: 0.532 local terms energy: -43.663049 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -1.890 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -224.880866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.065979 (E_RNA) where: Base-Base interactions energy: -143.766 where: short stacking energy: -55.067 Base-Backbone interact. energy: -1.062 local terms energy: -80.325502 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -223.449297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.449297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694846 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -59.412 Base-Backbone interact. energy: 0.520 local terms energy: -78.582581 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -224.846090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.846090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.491676 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -64.722 Base-Backbone interact. energy: -0.533 local terms energy: -78.453597 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -170.748872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.748872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.504593 (E_RNA) where: Base-Base interactions energy: -112.370 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.965 local terms energy: -59.169210 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -198.199317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801165 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -49.991 Base-Backbone interact. energy: -0.477 local terms energy: -70.828246 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -156.344871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.344871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.931135 (E_RNA) where: Base-Base interactions energy: -104.172 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.292 local terms energy: -54.944894 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -154.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.943127 (E_RNA) where: Base-Base interactions energy: -109.203 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.436 local terms energy: -54.304130 where: bonds (distance) C4'-P energy: -3.902 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 9.835 (S_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: 160 Temperature: 1.350000 Total energy: -109.238753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.238753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639598 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -26.712 Base-Backbone interact. energy: 0.461 local terms energy: -47.687436 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -211.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.382513 (E_RNA) where: Base-Base interactions energy: -143.755 where: short stacking energy: -57.529 Base-Backbone interact. energy: -0.538 local terms energy: -68.523317 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -216.811930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.811930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341911 (E_RNA) where: Base-Base interactions energy: -147.387 where: short stacking energy: -57.753 Base-Backbone interact. energy: -0.239 local terms energy: -70.460679 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -209.348294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.348294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.571454 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -53.453 Base-Backbone interact. energy: -0.069 local terms energy: -78.476598 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -201.419169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.948939 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.050 local terms energy: -79.298090 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -177.172735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.172735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325941 (E_RNA) where: Base-Base interactions energy: -118.896 where: short stacking energy: -31.616 Base-Backbone interact. energy: -1.987 local terms energy: -56.443198 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -174.193535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.193535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.077919 (E_RNA) where: Base-Base interactions energy: -114.817 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.330 local terms energy: -62.930641 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 3.884 (S_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: 161 Temperature: 1.285714 Total energy: -142.058914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.058914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.532408 (E_RNA) where: Base-Base interactions energy: -99.092 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.566 local terms energy: -47.240060 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -125.035474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.035474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.374654 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -21.410 Base-Backbone interact. energy: -0.434 local terms energy: -60.043774 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -226.284875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.284875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.649161 (E_RNA) where: Base-Base interactions energy: -151.971 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.951 local terms energy: -74.970793 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -220.656962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.656962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.299453 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.850 local terms energy: -77.626593 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -208.442079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.442079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.699454 (E_RNA) where: Base-Base interactions energy: -140.490 where: short stacking energy: -55.323 Base-Backbone interact. energy: 0.758 local terms energy: -71.977884 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -199.710156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.710156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.808108 (E_RNA) where: Base-Base interactions energy: -124.958 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.222 local terms energy: -75.628034 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -172.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.096154 (E_RNA) where: Base-Base interactions energy: -122.865 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.388 local terms energy: -55.162479 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -160.664698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.664698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.997648 (E_RNA) where: Base-Base interactions energy: -107.713 where: short stacking energy: -45.677 Base-Backbone interact. energy: 1.711 local terms energy: -56.995423 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -11.339 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -137.644679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.069479 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.570 local terms energy: -48.668407 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -140.199071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.661562 (E_RNA) where: Base-Base interactions energy: -100.464 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.361 local terms energy: -44.115066 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -222.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.034240 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -54.032 Base-Backbone interact. energy: -1.051 local terms energy: -78.449518 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -210.796896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.796896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409516 (E_RNA) where: Base-Base interactions energy: -136.490 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.524 local terms energy: -76.395533 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -206.043655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.043655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.219695 (E_RNA) where: Base-Base interactions energy: -136.806 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.322 local terms energy: -69.758972 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -162.829345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.829345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.891296 (E_RNA) where: Base-Base interactions energy: -108.481 where: short stacking energy: -32.705 Base-Backbone interact. energy: -0.260 local terms energy: -59.151106 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -202.091883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.159000 (E_RNA) where: Base-Base interactions energy: -129.481 where: short stacking energy: -53.123 Base-Backbone interact. energy: -0.228 local terms energy: -72.450311 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -12.036 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -165.425387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.425387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.996794 (E_RNA) where: Base-Base interactions energy: -110.829 where: short stacking energy: -39.864 Base-Backbone interact. energy: 1.845 local terms energy: -59.013718 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 2.571 (S_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: 163 Temperature: 1.285714 Total energy: -140.629032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.629032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.033220 (E_RNA) where: Base-Base interactions energy: -102.859 where: short stacking energy: -21.926 Base-Backbone interact. energy: -0.282 local terms energy: -41.613545 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -5.348 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -131.458830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.789302 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.327 local terms energy: -39.065347 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -4.839 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -215.866195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.866195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308005 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.891 local terms energy: -75.581357 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -218.619357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.619357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.759255 (E_RNA) where: Base-Base interactions energy: -137.753 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.832 local terms energy: -80.174535 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -206.033079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.033079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.170310 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -51.520 Base-Backbone interact. energy: 1.476 local terms energy: -70.326282 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -174.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.933902 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -38.287 Base-Backbone interact. energy: -0.510 local terms energy: -66.777061 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -200.520415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.755589 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.235 local terms energy: -69.496520 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -172.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.348927 (E_RNA) where: Base-Base interactions energy: -113.608 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.212 local terms energy: -64.529401 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -125.199978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.468032 (E_RNA) where: Base-Base interactions energy: -84.532 where: short stacking energy: -33.482 Base-Backbone interact. energy: 0.192 local terms energy: -48.128622 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -140.879131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.879131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.940982 (E_RNA) where: Base-Base interactions energy: -88.134 where: short stacking energy: -24.844 Base-Backbone interact. energy: -0.346 local terms energy: -55.832959 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -3.017 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -220.016307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.016307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.459078 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -58.193 Base-Backbone interact. energy: -0.927 local terms energy: -72.862204 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -214.736120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.736120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000420 (E_RNA) where: Base-Base interactions energy: -138.768 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.466 local terms energy: -75.766791 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -214.644563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.644563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800318 (E_RNA) where: Base-Base interactions energy: -142.232 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.507 local terms energy: -72.060594 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -16.959 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -201.584748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.584748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132843 (E_RNA) where: Base-Base interactions energy: -127.976 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.459 local terms energy: -73.697595 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.262 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: 7 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -174.633725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.633725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.860706 (E_RNA) where: Base-Base interactions energy: -111.468 where: short stacking energy: -38.776 Base-Backbone interact. energy: 2.165 local terms energy: -68.558030 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -146.908958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.908958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.564555 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.640 local terms energy: -53.295279 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 7.656 (S_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: 165 Temperature: 1.285714 Total energy: -149.635550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.635550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.314676 (E_RNA) where: Base-Base interactions energy: -101.321 where: short stacking energy: -32.459 Base-Backbone interact. energy: 0.621 local terms energy: -52.481727 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -119.695801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.695801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.235410 (E_RNA) where: Base-Base interactions energy: -82.855 where: short stacking energy: -24.549 Base-Backbone interact. energy: 1.275 local terms energy: -46.655574 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -218.307052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.307052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.765808 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -55.075 Base-Backbone interact. energy: -0.376 local terms energy: -77.242519 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -205.406236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.406236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.567556 (E_RNA) where: Base-Base interactions energy: -136.050 where: short stacking energy: -56.214 Base-Backbone interact. energy: -1.021 local terms energy: -68.496256 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -203.126735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.126735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.361843 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.278 local terms energy: -76.376814 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -210.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.652162 (E_RNA) where: Base-Base interactions energy: -143.500 where: short stacking energy: -57.008 Base-Backbone interact. energy: -0.636 local terms energy: -66.515921 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -180.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.601084 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.744 local terms energy: -49.477764 where: bonds (distance) C4'-P energy: -6.547 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -1.867 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -167.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.467827 (E_RNA) where: Base-Base interactions energy: -110.903 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.867 local terms energy: -56.697669 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -4.919 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: 1 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -115.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.574703 (E_RNA) where: Base-Base interactions energy: -77.183 where: short stacking energy: -28.015 Base-Backbone interact. energy: -0.744 local terms energy: -47.647504 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -2.832 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -102.406578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.406578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.238703 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -14.826 Base-Backbone interact. energy: -1.067 local terms energy: -44.201645 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -226.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912470 (E_RNA) where: Base-Base interactions energy: -145.997 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.584 local terms energy: -80.330874 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -203.312508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.771560 (E_RNA) where: Base-Base interactions energy: -136.103 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.478 local terms energy: -67.189885 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -203.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.301356 (E_RNA) where: Base-Base interactions energy: -138.803 where: short stacking energy: -52.109 Base-Backbone interact. energy: -1.000 local terms energy: -63.498232 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -209.880030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.880030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.892949 (E_RNA) where: Base-Base interactions energy: -137.775 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.871 local terms energy: -71.609804 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -169.069181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.069181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.021580 (E_RNA) where: Base-Base interactions energy: -113.088 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.447 local terms energy: -59.303272 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -177.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.780268 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -31.549 Base-Backbone interact. energy: -0.559 local terms energy: -62.536111 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -128.818381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.818381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.695978 (E_RNA) where: Base-Base interactions energy: -69.571 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.215 local terms energy: -63.910078 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 4.878 (S_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: 167 Temperature: 1.350000 Total energy: -122.977646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.486237 (E_RNA) where: Base-Base interactions energy: -82.039 where: short stacking energy: -24.153 Base-Backbone interact. energy: -0.346 local terms energy: -46.100859 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -229.868397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.291541 (E_RNA) where: Base-Base interactions energy: -148.452 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.531 local terms energy: -81.337182 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -211.663074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.663074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.777604 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.231 local terms energy: -76.347660 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -232.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.880856 (E_RNA) where: Base-Base interactions energy: -154.489 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.937 local terms energy: -77.934952 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -196.032797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.032797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.317657 (E_RNA) where: Base-Base interactions energy: -133.917 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.794 local terms energy: -61.606955 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -190.586353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.586353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.038090 (E_RNA) where: Base-Base interactions energy: -123.698 where: short stacking energy: -44.022 Base-Backbone interact. energy: 0.806 local terms energy: -68.146207 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -170.665791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.665791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.620198 (E_RNA) where: Base-Base interactions energy: -121.931 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.451 local terms energy: -52.300602 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -4.027 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -148.359780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.359780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.808894 (E_RNA) where: Base-Base interactions energy: -110.644 where: short stacking energy: -32.246 Base-Backbone interact. energy: -0.664 local terms energy: -39.501397 where: bonds (distance) C4'-P energy: -0.428 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -127.745016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.635250 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.178 local terms energy: -38.436598 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -1.319 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -8.296 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -229.614480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.614480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.696394 (E_RNA) where: Base-Base interactions energy: -148.921 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.456 local terms energy: -80.319341 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -12.880 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: 169 Temperature: 0.964286 Total energy: -211.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.362080 (E_RNA) where: Base-Base interactions energy: -139.505 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.565 local terms energy: -71.619779 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -203.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.645848 (E_RNA) where: Base-Base interactions energy: -137.994 where: short stacking energy: -58.611 Base-Backbone interact. energy: 0.168 local terms energy: -66.819785 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -202.909632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.184179 (E_RNA) where: Base-Base interactions energy: -132.667 where: short stacking energy: -52.684 Base-Backbone interact. energy: -1.307 local terms energy: -69.210169 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -181.685538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.746876 (E_RNA) where: Base-Base interactions energy: -116.556 where: short stacking energy: -39.595 Base-Backbone interact. energy: 0.514 local terms energy: -66.705159 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -146.790857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.790857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.498452 (E_RNA) where: Base-Base interactions energy: -91.561 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.769 local terms energy: -63.168245 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -145.386840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.386840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.714668 (E_RNA) where: Base-Base interactions energy: -92.884 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.553 local terms energy: -54.277794 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -2.384 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -148.182245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.182245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356715 (E_RNA) where: Base-Base interactions energy: -97.638 where: short stacking energy: -33.043 Base-Backbone interact. energy: -1.151 local terms energy: -58.869831 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -213.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354280 (E_RNA) where: Base-Base interactions energy: -139.147 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.417 local terms energy: -74.790139 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -231.420087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.420087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.566202 (E_RNA) where: Base-Base interactions energy: -147.257 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.446 local terms energy: -83.863872 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -204.347893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.347893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.435109 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -44.547 Base-Backbone interact. energy: -1.167 local terms energy: -74.256819 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -213.744055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.744055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.144479 (E_RNA) where: Base-Base interactions energy: -130.174 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.499 local terms energy: -83.470789 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -179.697981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.697981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.877423 (E_RNA) where: Base-Base interactions energy: -118.965 where: short stacking energy: -42.835 Base-Backbone interact. energy: 0.634 local terms energy: -65.585758 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -135.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.491242 (E_RNA) where: Base-Base interactions energy: -99.070 where: short stacking energy: -37.022 Base-Backbone interact. energy: 0.661 local terms energy: -50.082090 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 13.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -148.703726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.703726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.354519 (E_RNA) where: Base-Base interactions energy: -94.109 where: short stacking energy: -34.564 Base-Backbone interact. energy: 0.400 local terms energy: -59.175328 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -132.327756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.327756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.257624 (E_RNA) where: Base-Base interactions energy: -93.973 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.227 local terms energy: -52.448019 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -7.679 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -218.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.819600 (E_RNA) where: Base-Base interactions energy: -139.610 where: short stacking energy: -59.067 Base-Backbone interact. energy: -0.632 local terms energy: -78.840987 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -210.273437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.273437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859704 (E_RNA) where: Base-Base interactions energy: -141.820 where: short stacking energy: -55.517 Base-Backbone interact. energy: -1.090 local terms energy: -67.949486 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -216.181003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.181003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.717088 (E_RNA) where: Base-Base interactions energy: -145.679 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.207 local terms energy: -70.830744 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -217.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088810 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.540 local terms energy: -70.696678 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -179.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.545573 (E_RNA) where: Base-Base interactions energy: -113.008 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.190 local terms energy: -69.468937 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -158.402687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.402687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.843830 (E_RNA) where: Base-Base interactions energy: -100.171 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.288 local terms energy: -64.610123 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -118.472321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.472321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.770429 (E_RNA) where: Base-Base interactions energy: -80.617 where: short stacking energy: -26.281 Base-Backbone interact. energy: -0.495 local terms energy: -41.658520 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 4.298 (S_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: 171 Temperature: 1.350000 Total energy: -130.558915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.558915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.479260 (E_RNA) where: Base-Base interactions energy: -82.119 where: short stacking energy: -36.204 Base-Backbone interact. energy: -0.605 local terms energy: -52.755444 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -217.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985909 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -50.572 Base-Backbone interact. energy: -0.926 local terms energy: -73.338999 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -217.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.113111 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.711 local terms energy: -78.470224 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -222.420340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.420340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453173 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.240 local terms energy: -67.659164 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -208.655048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.655048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.197095 (E_RNA) where: Base-Base interactions energy: -134.389 where: short stacking energy: -48.192 Base-Backbone interact. energy: -0.251 local terms energy: -74.556757 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -184.532124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.532124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.986970 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.611 local terms energy: -66.094770 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -152.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.803950 (E_RNA) where: Base-Base interactions energy: -101.205 where: short stacking energy: -38.470 Base-Backbone interact. energy: 1.349 local terms energy: -60.791634 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -138.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595529 (E_RNA) where: Base-Base interactions energy: -89.134 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.490 local terms energy: -56.279223 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -152.335550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.335550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.218272 (E_RNA) where: Base-Base interactions energy: -101.055 where: short stacking energy: -39.901 Base-Backbone interact. energy: -0.969 local terms energy: -55.904514 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -227.537383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.537383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.780003 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -59.803 Base-Backbone interact. energy: -0.860 local terms energy: -75.157307 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -223.358911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.358911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537616 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.699 local terms energy: -79.676482 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -218.579099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.579099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.661849 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.787 local terms energy: -80.676523 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -220.613751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.613751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.208896 (E_RNA) where: Base-Base interactions energy: -144.912 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.362 local terms energy: -76.148972 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -176.931792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.931792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013462 (E_RNA) where: Base-Base interactions energy: -116.377 where: short stacking energy: -43.486 Base-Backbone interact. energy: -1.416 local terms energy: -61.462221 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -189.687888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.687888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.853584 (E_RNA) where: Base-Base interactions energy: -133.588 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.087 local terms energy: -62.508543 where: bonds (distance) C4'-P energy: -7.118 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -159.899343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.899343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.322478 (E_RNA) where: Base-Base interactions energy: -103.569 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.729 local terms energy: -60.096327 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -130.063046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.057578 (E_RNA) where: Base-Base interactions energy: -77.546 where: short stacking energy: -30.958 Base-Backbone interact. energy: -1.331 local terms energy: -61.180946 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -225.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.742132 (E_RNA) where: Base-Base interactions energy: -154.826 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.600 local terms energy: -70.315583 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -216.465796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.465796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768077 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.419 local terms energy: -68.720251 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -213.153602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.942192 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -61.855 Base-Backbone interact. energy: -0.304 local terms energy: -66.692102 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -9.266 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -197.008190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.008190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.390857 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.380 local terms energy: -58.531271 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -14.134 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: 1 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -182.852100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.852100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.564946 (E_RNA) where: Base-Base interactions energy: -123.927 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.030 local terms energy: -67.924064 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -171.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.492003 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -41.696 Base-Backbone interact. energy: 0.508 local terms energy: -53.946605 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -136.080199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.594105 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.788 local terms energy: -57.511315 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 7.514 (S_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: 174 Temperature: 1.350000 Total energy: -151.356808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.356808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.816757 (E_RNA) where: Base-Base interactions energy: -102.654 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.113 local terms energy: -49.362649 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -230.674799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.674799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788049 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -58.845 Base-Backbone interact. energy: -0.456 local terms energy: -76.294788 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -215.150317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.150317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.462386 (E_RNA) where: Base-Base interactions energy: -142.397 where: short stacking energy: -59.086 Base-Backbone interact. energy: -0.213 local terms energy: -72.851712 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -207.029365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.029365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.617279 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -52.378 Base-Backbone interact. energy: 0.766 local terms energy: -72.364073 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -189.279885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.279885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.435208 (E_RNA) where: Base-Base interactions energy: -124.354 where: short stacking energy: -43.956 Base-Backbone interact. energy: 1.370 local terms energy: -72.054898 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -198.411508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.522513 (E_RNA) where: Base-Base interactions energy: -133.135 where: short stacking energy: -48.206 Base-Backbone interact. energy: 0.284 local terms energy: -65.671671 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -172.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.842624 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.361 local terms energy: -54.598050 where: bonds (distance) C4'-P energy: -7.425 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -129.473352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.869897 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.307 local terms energy: -50.225183 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -125.665071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.665071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.896503 (E_RNA) where: Base-Base interactions energy: -82.934 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.351 local terms energy: -49.617838 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -226.553774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.572952 (E_RNA) where: Base-Base interactions energy: -147.991 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.521 local terms energy: -78.061420 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -226.392856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.392856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.587538 (E_RNA) where: Base-Base interactions energy: -155.302 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.387 local terms energy: -70.898115 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -13.022 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: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -208.336949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749269 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.359 local terms energy: -70.319430 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -198.763618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.763618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.061988 (E_RNA) where: Base-Base interactions energy: -129.954 where: short stacking energy: -51.289 Base-Backbone interact. energy: -0.604 local terms energy: -68.504106 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -9.125 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: 2 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -178.158370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.158370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.313949 (E_RNA) where: Base-Base interactions energy: -114.107 where: short stacking energy: -45.578 Base-Backbone interact. energy: -1.504 local terms energy: -65.702558 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -177.508038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.379670 (E_RNA) where: Base-Base interactions energy: -120.308 where: short stacking energy: -35.937 Base-Backbone interact. energy: 0.205 local terms energy: -58.277411 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -137.992793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.511464 (E_RNA) where: Base-Base interactions energy: -88.190 where: short stacking energy: -36.777 Base-Backbone interact. energy: -1.495 local terms energy: -54.826503 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -120.728205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.728205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.898059 (E_RNA) where: Base-Base interactions energy: -72.064 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.718 local terms energy: -52.638643 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -233.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908614 (E_RNA) where: Base-Base interactions energy: -148.426 where: short stacking energy: -63.330 Base-Backbone interact. energy: -1.034 local terms energy: -84.449074 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -217.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.602844 (E_RNA) where: Base-Base interactions energy: -138.913 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.277 local terms energy: -82.174469 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -218.925820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.925820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.196643 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.376 local terms energy: -76.196860 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -184.657907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.657907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.582355 (E_RNA) where: Base-Base interactions energy: -118.108 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.725 local terms energy: -69.293821 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -201.753996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.753996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.065442 (E_RNA) where: Base-Base interactions energy: -131.307 where: short stacking energy: -52.745 Base-Backbone interact. energy: 0.499 local terms energy: -71.256681 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -147.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.208646 (E_RNA) where: Base-Base interactions energy: -98.734 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.623 local terms energy: -53.852316 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 5.602 (S_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: 177 Temperature: 1.285714 Total energy: -156.789123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.789123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.307488 (E_RNA) where: Base-Base interactions energy: -102.996 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.802 local terms energy: -54.509474 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -5.519 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -124.338453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.338453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.848517 (E_RNA) where: Base-Base interactions energy: -78.248 where: short stacking energy: -21.687 Base-Backbone interact. energy: -0.235 local terms energy: -48.372853 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -224.637618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.707427 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.379 local terms energy: -75.147645 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -222.166993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.166993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.037590 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -60.865 Base-Backbone interact. energy: 1.563 local terms energy: -85.160736 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -203.588722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.655498 (E_RNA) where: Base-Base interactions energy: -138.737 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.493 local terms energy: -64.425486 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -186.721194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.721194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.670360 (E_RNA) where: Base-Base interactions energy: -122.112 where: short stacking energy: -43.906 Base-Backbone interact. energy: -1.699 local terms energy: -65.859789 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -197.037005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.037005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148731 (E_RNA) where: Base-Base interactions energy: -134.164 where: short stacking energy: -50.391 Base-Backbone interact. energy: 0.332 local terms energy: -63.795532 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -167.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.444333 (E_RNA) where: Base-Base interactions energy: -106.404 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.579 local terms energy: -63.461495 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -183.567157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.444066 (E_RNA) where: Base-Base interactions energy: -126.723 where: short stacking energy: -42.010 Base-Backbone interact. energy: 0.144 local terms energy: -60.322963 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -140.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.898138 (E_RNA) where: Base-Base interactions energy: -90.456 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.134 local terms energy: -53.308496 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 3.374 (S_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: -237.748090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.748090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.861520 (E_RNA) where: Base-Base interactions energy: -157.930 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.567 local terms energy: -79.798295 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -214.189818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.189818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.324104 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -55.281 Base-Backbone interact. energy: 0.147 local terms energy: -72.836750 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -183.624789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.624789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548694 (E_RNA) where: Base-Base interactions energy: -114.919 where: short stacking energy: -41.877 Base-Backbone interact. energy: 1.360 local terms energy: -77.139148 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -202.473491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.473491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.601601 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.565 local terms energy: -69.724851 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -183.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028547 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -46.011 Base-Backbone interact. energy: 0.078 local terms energy: -61.197276 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -164.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.161976 (E_RNA) where: Base-Base interactions energy: -116.262 where: short stacking energy: -38.265 Base-Backbone interact. energy: 0.862 local terms energy: -53.333027 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -141.745403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.745403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.828979 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.307 local terms energy: -44.396818 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -4.765 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -135.485838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.485838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771272 (E_RNA) where: Base-Base interactions energy: -88.169 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.140 local terms energy: -51.462399 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 4.285 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -234.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.049794 (E_RNA) where: Base-Base interactions energy: -152.137 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.502 local terms energy: -82.410704 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -19.051 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: 180 Temperature: 0.964286 Total energy: -218.556489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.556489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792084 (E_RNA) where: Base-Base interactions energy: -146.808 where: short stacking energy: -56.248 Base-Backbone interact. energy: 4.088 local terms energy: -76.071949 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -202.881187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.881187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.243948 (E_RNA) where: Base-Base interactions energy: -129.913 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.371 local terms energy: -78.665894 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -198.061251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.344590 (E_RNA) where: Base-Base interactions energy: -132.718 where: short stacking energy: -52.409 Base-Backbone interact. energy: -0.511 local terms energy: -66.393828 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -185.027699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.027699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.331380 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -47.117 Base-Backbone interact. energy: -1.185 local terms energy: -65.608726 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -178.246423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.246423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.413875 (E_RNA) where: Base-Base interactions energy: -112.182 where: short stacking energy: -34.936 Base-Backbone interact. energy: -1.047 local terms energy: -66.184297 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -143.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.587198 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.619 local terms energy: -57.947426 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 6.938 (S_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: 180 Temperature: 1.350000 Total energy: -120.402787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287443 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.616 local terms energy: -47.204943 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -234.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.279205 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -62.170 Base-Backbone interact. energy: -1.248 local terms energy: -83.939112 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -221.526463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.605995 (E_RNA) where: Base-Base interactions energy: -149.530 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.385 local terms energy: -71.690956 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -206.797899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561512 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -55.172 Base-Backbone interact. energy: 0.986 local terms energy: -77.142411 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -202.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.709095 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -53.880 Base-Backbone interact. energy: 0.370 local terms energy: -63.334321 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -175.738081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.738081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257820 (E_RNA) where: Base-Base interactions energy: -115.837 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.408 local terms energy: -63.222235 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -180.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.027706 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.875 local terms energy: -47.838351 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -143.432937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.432937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.035483 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -20.550 Base-Backbone interact. energy: -0.520 local terms energy: -69.226536 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -108.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.426048 (E_RNA) where: Base-Base interactions energy: -72.180 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.764 local terms energy: -43.482292 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -225.468748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.468748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.500113 (E_RNA) where: Base-Base interactions energy: -144.008 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.254 local terms energy: -81.238161 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -18.462 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: 3 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -222.505634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.505634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.838992 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -55.021 Base-Backbone interact. energy: -0.527 local terms energy: -76.725663 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -213.856789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.856789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076603 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.326 local terms energy: -76.885257 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -188.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.810589 (E_RNA) where: Base-Base interactions energy: -124.526 where: short stacking energy: -53.591 Base-Backbone interact. energy: -0.354 local terms energy: -67.230549 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -184.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.098276 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -51.666 Base-Backbone interact. energy: -1.162 local terms energy: -61.738150 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -161.910093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.910093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.707337 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.384 local terms energy: -61.380590 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -144.641702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.641702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.624589 (E_RNA) where: Base-Base interactions energy: -90.736 where: short stacking energy: -35.995 Base-Backbone interact. energy: 3.248 local terms energy: -64.136902 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 6.983 (S_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: 182 Temperature: 1.350000 Total energy: -87.864948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.500270 (E_RNA) where: Base-Base interactions energy: -57.208 where: short stacking energy: -17.608 Base-Backbone interact. energy: -0.479 local terms energy: -43.855728 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 13.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -229.523926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827216 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.362 local terms energy: -84.564298 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -224.485140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.485140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.786586 (E_RNA) where: Base-Base interactions energy: -146.629 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.476 local terms energy: -77.680726 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -206.443257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.443257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.531426 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.438 local terms energy: -70.462511 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -189.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.626756 (E_RNA) where: Base-Base interactions energy: -128.757 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.248 local terms energy: -63.334404 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -177.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.563487 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -38.081 Base-Backbone interact. energy: -0.058 local terms energy: -73.030257 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -185.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.643290 (E_RNA) where: Base-Base interactions energy: -123.605 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.622 local terms energy: -61.802294 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -105.678770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.678770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.772228 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -25.409 Base-Backbone interact. energy: 0.391 local terms energy: -54.421466 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 10.093 (S_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: 183 Temperature: 1.350000 Total energy: -117.715879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.715879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.753353 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -20.603 Base-Backbone interact. energy: -0.269 local terms energy: -53.629990 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 8.037 (S_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: 184 Temperature: 0.900000 Total energy: -221.515410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.515410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587206 (E_RNA) where: Base-Base interactions energy: -147.530 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.186 local terms energy: -73.871017 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -228.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.150433 (E_RNA) where: Base-Base interactions energy: -145.688 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.302 local terms energy: -83.160399 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -218.878749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.878749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.978420 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.730 local terms energy: -75.895221 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -194.139211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.139211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.413751 (E_RNA) where: Base-Base interactions energy: -131.315 where: short stacking energy: -46.083 Base-Backbone interact. energy: 5.563 local terms energy: -69.219678 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -191.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.735873 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -53.044 Base-Backbone interact. energy: -0.372 local terms energy: -63.622494 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -166.728645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.960837 (E_RNA) where: Base-Base interactions energy: -121.167 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.090 local terms energy: -49.202083 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -123.165142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.165142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.206243 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.526 local terms energy: -57.499796 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 14.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -126.951866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.951866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.161441 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -18.451 Base-Backbone interact. energy: -2.192 local terms energy: -47.917644 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -1.422 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -225.218030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.218030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.409283 (E_RNA) where: Base-Base interactions energy: -148.667 where: short stacking energy: -61.361 Base-Backbone interact. energy: -0.292 local terms energy: -76.449984 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -224.371044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.371044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.577406 (E_RNA) where: Base-Base interactions energy: -150.555 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.545 local terms energy: -73.476846 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -199.552425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109347 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.692 local terms energy: -66.800572 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -195.193291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.193291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.454365 (E_RNA) where: Base-Base interactions energy: -139.785 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.630 local terms energy: -57.039102 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -16.759 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -193.133900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.518525 (E_RNA) where: Base-Base interactions energy: -133.849 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.557 local terms energy: -59.112377 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -150.107188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.107188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.425966 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -34.004 Base-Backbone interact. energy: 2.049 local terms energy: -49.828035 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -1.731 tors. eta vs tors. theta energy: -5.914 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -125.568250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.568250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.054058 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -38.316 Base-Backbone interact. energy: 0.910 local terms energy: -62.546783 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -137.256325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.256325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.489638 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.298 local terms energy: -55.576797 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -225.489431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.815861 (E_RNA) where: Base-Base interactions energy: -146.767 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.014 local terms energy: -79.034248 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -230.240146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.240146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.332464 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.366 local terms energy: -74.842444 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -203.530980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.530980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839035 (E_RNA) where: Base-Base interactions energy: -133.771 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.743 local terms energy: -69.325628 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -191.212050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.212050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.339095 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.605 local terms energy: -65.784688 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -180.497870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.497870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.347091 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -40.820 Base-Backbone interact. energy: 0.205 local terms energy: -58.282062 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.849 (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: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -152.473754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.473754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.722990 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.433 local terms energy: -60.391886 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 5.249 (S_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: -147.893132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.893132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.754132 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.082 local terms energy: -53.604180 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -136.877327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.178807 (E_RNA) where: Base-Base interactions energy: -78.790 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.807 local terms energy: -66.721806 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -226.443361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.443361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.635338 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.441 local terms energy: -78.427814 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -208.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546561 (E_RNA) where: Base-Base interactions energy: -144.008 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.552 local terms energy: -63.986480 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -15.516 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: 8 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -214.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.364423 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.231 local terms energy: -75.134472 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -187.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140172 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.343 local terms energy: -60.802395 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -180.334761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.334761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.703849 (E_RNA) where: Base-Base interactions energy: -121.165 where: short stacking energy: -47.755 Base-Backbone interact. energy: 1.941 local terms energy: -61.479710 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -8.936 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: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -128.964706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.964706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.452932 (E_RNA) where: Base-Base interactions energy: -85.160 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.238 local terms energy: -50.054202 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -151.437881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.437881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.799214 (E_RNA) where: Base-Base interactions energy: -97.252 where: short stacking energy: -31.538 Base-Backbone interact. energy: 0.384 local terms energy: -62.089171 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -135.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.144602 (E_RNA) where: Base-Base interactions energy: -90.230 where: short stacking energy: -38.130 Base-Backbone interact. energy: -1.452 local terms energy: -55.334522 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -214.590328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.590328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958705 (E_RNA) where: Base-Base interactions energy: -141.768 where: short stacking energy: -54.381 Base-Backbone interact. energy: 0.268 local terms energy: -73.458746 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -10.234 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -219.091020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.190403 (E_RNA) where: Base-Base interactions energy: -144.855 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.520 local terms energy: -73.815653 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -208.294151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.294151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.489028 (E_RNA) where: Base-Base interactions energy: -135.496 where: short stacking energy: -49.648 Base-Backbone interact. energy: -0.039 local terms energy: -74.303970 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -197.383866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.383866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069570 (E_RNA) where: Base-Base interactions energy: -125.363 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.373 local terms energy: -76.971425 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -207.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.922945 (E_RNA) where: Base-Base interactions energy: -136.327 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.764 local terms energy: -71.050853 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -128.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.469521 (E_RNA) where: Base-Base interactions energy: -86.944 where: short stacking energy: -30.624 Base-Backbone interact. energy: -0.113 local terms energy: -47.413070 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 6.202 (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: 7 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -136.949065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.949065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.484567 (E_RNA) where: Base-Base interactions energy: -95.726 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.732 local terms energy: -50.149405 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -138.612283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.612283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.725832 (E_RNA) where: Base-Base interactions energy: -94.932 where: short stacking energy: -41.267 Base-Backbone interact. energy: 0.073 local terms energy: -53.838170 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -215.129681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.284037 (E_RNA) where: Base-Base interactions energy: -143.368 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.574 local terms energy: -71.341564 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -225.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.805957 (E_RNA) where: Base-Base interactions energy: -150.483 where: short stacking energy: -61.003 Base-Backbone interact. energy: 0.066 local terms energy: -75.388652 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -213.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981193 (E_RNA) where: Base-Base interactions energy: -144.212 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.724 local terms energy: -69.209892 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -204.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.677321 (E_RNA) where: Base-Base interactions energy: -131.214 where: short stacking energy: -51.283 Base-Backbone interact. energy: -0.606 local terms energy: -72.857767 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -196.671784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.671784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.449440 (E_RNA) where: Base-Base interactions energy: -127.366 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.462 local terms energy: -74.385711 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -153.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.028971 (E_RNA) where: Base-Base interactions energy: -102.839 where: short stacking energy: -24.803 Base-Backbone interact. energy: 0.204 local terms energy: -52.394314 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 1.793 (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: 4 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -127.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.780589 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -27.480 Base-Backbone interact. energy: -0.230 local terms energy: -48.870045 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -149.156257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.156257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.491180 (E_RNA) where: Base-Base interactions energy: -90.169 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.065 local terms energy: -67.632103 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -236.700086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.700086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784388 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.727 local terms energy: -82.046602 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -219.587984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.587984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762949 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.594 local terms energy: -74.380862 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -196.156540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.156540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.388694 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.615 local terms energy: -68.565178 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -205.245721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.839864 (E_RNA) where: Base-Base interactions energy: -135.852 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.420 local terms energy: -69.568109 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -222.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609357 (E_RNA) where: Base-Base interactions energy: -143.861 where: short stacking energy: -59.636 Base-Backbone interact. energy: -0.260 local terms energy: -78.610786 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -154.229899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.229899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.190495 (E_RNA) where: Base-Base interactions energy: -100.736 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.551 local terms energy: -53.903985 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.961 (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: 1 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -156.931375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.931375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.460646 (E_RNA) where: Base-Base interactions energy: -106.363 where: short stacking energy: -44.134 Base-Backbone interact. energy: 0.894 local terms energy: -56.302396 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -144.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.390921 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.254 local terms energy: -58.018977 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -218.119423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.595988 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.593 local terms energy: -79.428116 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -13.136 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -211.984961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218764 (E_RNA) where: Base-Base interactions energy: -133.879 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.760 local terms energy: -77.579621 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -213.759732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.759732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.995044 (E_RNA) where: Base-Base interactions energy: -136.435 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.625 local terms energy: -76.934634 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -212.326872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.326872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.499468 (E_RNA) where: Base-Base interactions energy: -147.117 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.328 local terms energy: -65.054635 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -196.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.337621 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -39.510 Base-Backbone interact. energy: -0.541 local terms energy: -75.431304 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -139.756746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.756746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.413294 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.015 local terms energy: -56.789126 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -136.912782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.912782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.266817 (E_RNA) where: Base-Base interactions energy: -83.419 where: short stacking energy: -21.146 Base-Backbone interact. energy: -0.362 local terms energy: -56.484971 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 3.354 (S_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: 191 Temperature: 1.350000 Total energy: -121.829738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.829738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517133 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -27.577 Base-Backbone interact. energy: 2.439 local terms energy: -40.564747 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -223.887558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465345 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.680 local terms energy: -82.766550 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -218.872673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.147230 (E_RNA) where: Base-Base interactions energy: -143.369 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.784 local terms energy: -76.353683 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -202.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.104102 (E_RNA) where: Base-Base interactions energy: -133.617 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.645 local terms energy: -68.842113 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -11.375 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: 8 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -208.633290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.633290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.786445 (E_RNA) where: Base-Base interactions energy: -153.879 where: short stacking energy: -62.929 Base-Backbone interact. energy: 0.500 local terms energy: -55.407876 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -7.767 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -152.868380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.868380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.887431 (E_RNA) where: Base-Base interactions energy: -92.491 where: short stacking energy: -36.532 Base-Backbone interact. energy: 0.293 local terms energy: -67.260265 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -183.270458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.270458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.094395 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.543 local terms energy: -63.276535 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -156.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.328055 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.184 local terms energy: -41.541931 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -110.215534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.215534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.855659 (E_RNA) where: Base-Base interactions energy: -70.363 where: short stacking energy: -19.948 Base-Backbone interact. energy: -0.317 local terms energy: -42.176259 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -1.470 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -229.893165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.893165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.947033 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.475 local terms energy: -78.934933 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -211.481460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775003 (E_RNA) where: Base-Base interactions energy: -139.376 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.034 local terms energy: -72.364821 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -202.169766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.169766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.371028 (E_RNA) where: Base-Base interactions energy: -136.931 where: short stacking energy: -51.388 Base-Backbone interact. energy: 0.108 local terms energy: -65.603245 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.201 (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: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -215.124892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.124892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.555095 (E_RNA) where: Base-Base interactions energy: -145.769 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.569 local terms energy: -69.449056 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -172.632382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.632382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.435128 (E_RNA) where: Base-Base interactions energy: -109.519 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.187 local terms energy: -70.936350 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -190.818812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.818812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.368406 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -53.107 Base-Backbone interact. energy: -0.564 local terms energy: -58.216336 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -164.898677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.898677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.288556 (E_RNA) where: Base-Base interactions energy: -121.893 where: short stacking energy: -43.334 Base-Backbone interact. energy: -0.027 local terms energy: -43.368634 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.815223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874664 (E_RNA) where: Base-Base interactions energy: -70.093 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.267 local terms energy: -48.514019 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -221.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.394844 (E_RNA) where: Base-Base interactions energy: -147.610 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.603 local terms energy: -74.795781 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -212.266171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.668508 (E_RNA) where: Base-Base interactions energy: -135.315 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.334 local terms energy: -77.019293 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -222.462504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048264 (E_RNA) where: Base-Base interactions energy: -146.671 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.293 local terms energy: -76.127848 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -202.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.946952 (E_RNA) where: Base-Base interactions energy: -138.380 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.547 local terms energy: -64.019330 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -11.292 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -201.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.412538 (E_RNA) where: Base-Base interactions energy: -135.566 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.274 local terms energy: -66.572566 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.864 (S_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: 194 Temperature: 1.221429 Total energy: -178.103489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.103489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.766482 (E_RNA) where: Base-Base interactions energy: -105.605 where: short stacking energy: -40.023 Base-Backbone interact. energy: 0.270 local terms energy: -75.858629 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -175.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.012433 (E_RNA) where: Base-Base interactions energy: -121.269 where: short stacking energy: -44.720 Base-Backbone interact. energy: 1.720 local terms energy: -56.463138 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -127.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.994016 (E_RNA) where: Base-Base interactions energy: -92.460 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.435 local terms energy: -37.098387 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -6.380 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -223.686578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.089590 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -65.826 Base-Backbone interact. energy: -0.510 local terms energy: -75.945344 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -231.138842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.138842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.694820 (E_RNA) where: Base-Base interactions energy: -154.961 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.598 local terms energy: -76.135329 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -200.049438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.049438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.170282 (E_RNA) where: Base-Base interactions energy: -128.553 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.522 local terms energy: -71.095144 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -205.914109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.914109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.485346 (E_RNA) where: Base-Base interactions energy: -136.337 where: short stacking energy: -56.865 Base-Backbone interact. energy: -0.262 local terms energy: -69.886778 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -185.212567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.212567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777743 (E_RNA) where: Base-Base interactions energy: -119.358 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.917 local terms energy: -65.715477 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.565 (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: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -179.333045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.333045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.751153 (E_RNA) where: Base-Base interactions energy: -113.295 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.323 local terms energy: -70.257369 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -161.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.433797 (E_RNA) where: Base-Base interactions energy: -105.420 where: short stacking energy: -44.577 Base-Backbone interact. energy: -0.658 local terms energy: -59.397905 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -162.136605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.136605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.561353 (E_RNA) where: Base-Base interactions energy: -104.253 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.754 local terms energy: -57.554097 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.178090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.460933 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -64.945 Base-Backbone interact. energy: -0.450 local terms energy: -82.102285 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -222.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898030 (E_RNA) where: Base-Base interactions energy: -148.314 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.587 local terms energy: -73.997229 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -13.990 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -206.570643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.570643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.149094 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -53.366 Base-Backbone interact. energy: 1.415 local terms energy: -76.277312 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -197.103625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.103625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.735607 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.894 local terms energy: -59.973560 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -177.588412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.588412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.373225 (E_RNA) where: Base-Base interactions energy: -113.725 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.371 local terms energy: -71.084371 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -165.995646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.995646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.456000 (E_RNA) where: Base-Base interactions energy: -108.569 where: short stacking energy: -37.054 Base-Backbone interact. energy: -1.078 local terms energy: -56.809071 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -8.854 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -159.118428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.118428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.551214 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.426 local terms energy: -55.835769 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -10.059 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -148.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.245490 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.348 local terms energy: -60.059241 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -233.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.923633 (E_RNA) where: Base-Base interactions energy: -150.273 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.366 local terms energy: -83.329223 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -203.071613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.683860 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -52.008 Base-Backbone interact. energy: -0.053 local terms energy: -73.803187 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -209.704713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.704713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.048532 (E_RNA) where: Base-Base interactions energy: -141.848 where: short stacking energy: -56.770 Base-Backbone interact. energy: 2.438 local terms energy: -70.710059 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -188.395918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.395918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.786736 (E_RNA) where: Base-Base interactions energy: -109.972 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.326 local terms energy: -82.964421 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -209.063876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.063876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.273642 (E_RNA) where: Base-Base interactions energy: -137.668 where: short stacking energy: -53.154 Base-Backbone interact. energy: -0.910 local terms energy: -70.695006 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -180.985882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.985882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.222562 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.188 local terms energy: -63.231036 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -174.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.401405 (E_RNA) where: Base-Base interactions energy: -120.974 where: short stacking energy: -43.750 Base-Backbone interact. energy: 5.178 local terms energy: -60.116935 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -159.773500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.773500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.616951 (E_RNA) where: Base-Base interactions energy: -116.727 where: short stacking energy: -36.890 Base-Backbone interact. energy: 2.026 local terms energy: -49.205470 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -236.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747944 (E_RNA) where: Base-Base interactions energy: -152.046 where: short stacking energy: -60.802 Base-Backbone interact. energy: 0.018 local terms energy: -84.719624 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -198.218959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.367188 (E_RNA) where: Base-Base interactions energy: -135.935 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.613 local terms energy: -61.819360 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -193.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.102527 (E_RNA) where: Base-Base interactions energy: -131.793 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.183 local terms energy: -66.126259 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -205.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821496 (E_RNA) where: Base-Base interactions energy: -134.260 where: short stacking energy: -51.296 Base-Backbone interact. energy: -0.819 local terms energy: -71.244243 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -198.884898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.884898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085280 (E_RNA) where: Base-Base interactions energy: -139.895 where: short stacking energy: -53.273 Base-Backbone interact. energy: -1.023 local terms energy: -58.193954 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -167.311841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.311841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.654993 (E_RNA) where: Base-Base interactions energy: -106.110 where: short stacking energy: -42.347 Base-Backbone interact. energy: -1.176 local terms energy: -65.368642 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -184.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.027256 (E_RNA) where: Base-Base interactions energy: -117.630 where: short stacking energy: -47.180 Base-Backbone interact. energy: -0.749 local terms energy: -66.648503 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.534695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.534695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.102163 (E_RNA) where: Base-Base interactions energy: -118.899 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.036 local terms energy: -50.178774 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -232.197782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.197782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687124 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.393 local terms energy: -82.559718 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -200.791367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.791367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.418689 (E_RNA) where: Base-Base interactions energy: -133.337 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.128 local terms energy: -70.953962 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 3.627 (S_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: 199 Temperature: 1.028571 Total energy: -205.542486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.605754 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.406 local terms energy: -66.915546 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -196.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.667717 (E_RNA) where: Base-Base interactions energy: -136.634 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.340 local terms energy: -60.645354 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -197.478692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040928 (E_RNA) where: Base-Base interactions energy: -132.171 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.071 local terms energy: -66.637939 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -165.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.331492 (E_RNA) where: Base-Base interactions energy: -112.915 where: short stacking energy: -33.907 Base-Backbone interact. energy: -0.677 local terms energy: -52.740138 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -8.142 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -178.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.382458 (E_RNA) where: Base-Base interactions energy: -114.320 where: short stacking energy: -33.901 Base-Backbone interact. energy: 0.638 local terms energy: -64.700322 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -8.413 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -180.147807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.664879 (E_RNA) where: Base-Base interactions energy: -116.646 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.389 local terms energy: -66.025776 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -234.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.653536 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.356 local terms energy: -80.125029 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -212.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216869 (E_RNA) where: Base-Base interactions energy: -138.729 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.146 local terms energy: -78.056450 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -207.632895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.632895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.086771 (E_RNA) where: Base-Base interactions energy: -128.100 where: short stacking energy: -54.077 Base-Backbone interact. energy: -0.893 local terms energy: -80.446055 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -208.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677907 (E_RNA) where: Base-Base interactions energy: -141.480 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.246 local terms energy: -67.952502 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -194.975418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.975418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.278137 (E_RNA) where: Base-Base interactions energy: -122.024 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.029 local terms energy: -74.358952 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -169.027036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.027036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.502929 (E_RNA) where: Base-Base interactions energy: -110.664 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.016 local terms energy: -58.866918 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -172.261444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.261444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.842633 (E_RNA) where: Base-Base interactions energy: -115.183 where: short stacking energy: -40.472 Base-Backbone interact. energy: 1.430 local terms energy: -62.048951 where: bonds (distance) C4'-P energy: -6.079 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -182.551751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.551751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.005158 (E_RNA) where: Base-Base interactions energy: -127.955 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.642 local terms energy: -54.407379 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -237.333672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.333672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.455564 (E_RNA) where: Base-Base interactions energy: -159.672 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.385 local terms energy: -77.398244 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -219.083859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.083859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.104057 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.226 local terms energy: -74.214457 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -214.755911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.258556 (E_RNA) where: Base-Base interactions energy: -148.793 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.698 local terms energy: -71.654285 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -196.364469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.364469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.427633 (E_RNA) where: Base-Base interactions energy: -131.410 where: short stacking energy: -46.546 Base-Backbone interact. energy: 0.858 local terms energy: -66.143364 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -199.825834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.825834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740664 (E_RNA) where: Base-Base interactions energy: -135.480 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.374 local terms energy: -65.524370 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -189.084038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.084038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.610599 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.442 local terms energy: -59.869205 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -195.468180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.468180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.636824 (E_RNA) where: Base-Base interactions energy: -124.675 where: short stacking energy: -44.607 Base-Backbone interact. energy: 0.801 local terms energy: -72.282429 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -159.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811496 (E_RNA) where: Base-Base interactions energy: -106.785 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.315 local terms energy: -56.123476 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -228.001891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.113535 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.738 local terms energy: -81.785710 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -15.536 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: 8 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -233.948449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.948449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.190856 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -68.462 Base-Backbone interact. energy: 0.779 local terms energy: -79.670513 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -206.723070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.723070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.305391 (E_RNA) where: Base-Base interactions energy: -140.729 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.500 local terms energy: -66.076285 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -11.518 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -196.908244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.908244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.549865 (E_RNA) where: Base-Base interactions energy: -135.219 where: short stacking energy: -61.908 Base-Backbone interact. energy: 1.039 local terms energy: -71.410805 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -193.244984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.244984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.051995 (E_RNA) where: Base-Base interactions energy: -125.866 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.810 local terms energy: -67.601818 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -183.898311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.898311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063908 (E_RNA) where: Base-Base interactions energy: -130.425 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.502 local terms energy: -53.723054 where: bonds (distance) C4'-P energy: -5.020 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -174.550192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.584675 (E_RNA) where: Base-Base interactions energy: -117.143 where: short stacking energy: -44.965 Base-Backbone interact. energy: 2.896 local terms energy: -65.338179 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -171.644596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.644596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.272392 (E_RNA) where: Base-Base interactions energy: -118.443 where: short stacking energy: -46.416 Base-Backbone interact. energy: -1.026 local terms energy: -55.466364 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -221.092741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.092741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.620684 (E_RNA) where: Base-Base interactions energy: -146.959 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.813 local terms energy: -73.848694 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -229.836297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.948006 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -65.940 Base-Backbone interact. energy: -0.411 local terms energy: -81.483784 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -191.139118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264693 (E_RNA) where: Base-Base interactions energy: -129.022 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.185 local terms energy: -62.057533 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -200.957740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.957740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.969923 (E_RNA) where: Base-Base interactions energy: -133.837 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.132 local terms energy: -70.825043 where: bonds (distance) C4'-P energy: -8.187 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -174.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.346748 (E_RNA) where: Base-Base interactions energy: -115.933 where: short stacking energy: -47.875 Base-Backbone interact. energy: -1.081 local terms energy: -62.501597 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -180.939613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.939613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.859538 (E_RNA) where: Base-Base interactions energy: -118.173 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.414 local terms energy: -69.272236 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -184.053530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.115120 (E_RNA) where: Base-Base interactions energy: -124.278 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.413 local terms energy: -60.369589 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -180.986317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.625034 (E_RNA) where: Base-Base interactions energy: -130.353 where: short stacking energy: -48.404 Base-Backbone interact. energy: 1.772 local terms energy: -57.221657 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -229.073186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.107508 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.381 local terms energy: -81.342565 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -218.411554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.411554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767532 (E_RNA) where: Base-Base interactions energy: -144.940 where: short stacking energy: -51.597 Base-Backbone interact. energy: -0.917 local terms energy: -72.911015 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -208.376042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.376042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.649708 (E_RNA) where: Base-Base interactions energy: -138.872 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.215 local terms energy: -72.281294 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -208.612516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.612516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.723994 (E_RNA) where: Base-Base interactions energy: -134.185 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.390 local terms energy: -74.149508 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -176.988785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.988785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.607787 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.668 local terms energy: -61.153107 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -156.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.541719 (E_RNA) where: Base-Base interactions energy: -98.027 where: short stacking energy: -36.256 Base-Backbone interact. energy: 0.089 local terms energy: -59.602966 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -181.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.687176 (E_RNA) where: Base-Base interactions energy: -118.942 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.861 local terms energy: -61.884264 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -169.772079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.772079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.026959 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.298 local terms energy: -61.137448 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -234.394527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.394527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.717346 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.458 local terms energy: -81.971871 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -211.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.041592 (E_RNA) where: Base-Base interactions energy: -141.369 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.364 local terms energy: -73.550682 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -215.380676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.380676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.671684 (E_RNA) where: Base-Base interactions energy: -144.170 where: short stacking energy: -51.107 Base-Backbone interact. energy: -1.844 local terms energy: -69.657611 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -198.218503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.731233 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.371 local terms energy: -60.416028 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.513 (S_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: 205 Temperature: 1.157143 Total energy: -181.027568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.027568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.555261 (E_RNA) where: Base-Base interactions energy: -117.950 where: short stacking energy: -45.073 Base-Backbone interact. energy: -0.768 local terms energy: -64.045810 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -167.018882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.018882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228194 (E_RNA) where: Base-Base interactions energy: -103.922 where: short stacking energy: -32.104 Base-Backbone interact. energy: -1.190 local terms energy: -64.197863 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -181.363316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.999016 (E_RNA) where: Base-Base interactions energy: -122.395 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.807 local terms energy: -58.797119 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: 1.546 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -163.022628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.022628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.074536 (E_RNA) where: Base-Base interactions energy: -112.214 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.250 local terms energy: -52.610563 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 2.052 (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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -227.314926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.314926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329216 (E_RNA) where: Base-Base interactions energy: -145.959 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.465 local terms energy: -80.905331 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.014 (S_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: 206 Temperature: 0.964286 Total energy: -213.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.201721 (E_RNA) where: Base-Base interactions energy: -137.098 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.106 local terms energy: -79.412582 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -214.621960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.621960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.760204 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -49.226 Base-Backbone interact. energy: -0.322 local terms energy: -76.192842 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -195.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295244 (E_RNA) where: Base-Base interactions energy: -136.624 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.579 local terms energy: -59.091713 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -193.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660770 (E_RNA) where: Base-Base interactions energy: -134.198 where: short stacking energy: -52.065 Base-Backbone interact. energy: 0.549 local terms energy: -63.612525 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -169.500573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.500573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.710592 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -41.857 Base-Backbone interact. energy: -1.360 local terms energy: -60.127506 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -170.635054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.635054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.009418 (E_RNA) where: Base-Base interactions energy: -107.998 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.502 local terms energy: -63.509982 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.772615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.772615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.960306 (E_RNA) where: Base-Base interactions energy: -108.359 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.952 local terms energy: -71.648819 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -222.661451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.661451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753538 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.042 local terms energy: -74.878286 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -213.309675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.309675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.746134 (E_RNA) where: Base-Base interactions energy: -141.180 where: short stacking energy: -58.620 Base-Backbone interact. energy: 0.460 local terms energy: -74.026116 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -209.427464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.427464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.182890 (E_RNA) where: Base-Base interactions energy: -138.270 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.547 local terms energy: -71.366291 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -209.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.163084 (E_RNA) where: Base-Base interactions energy: -139.200 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.189 local terms energy: -70.773739 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -185.168844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.168844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.563976 (E_RNA) where: Base-Base interactions energy: -127.255 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.886 local terms energy: -57.422421 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -187.659844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.970203 (E_RNA) where: Base-Base interactions energy: -126.480 where: short stacking energy: -42.214 Base-Backbone interact. energy: -1.309 local terms energy: -60.180916 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -178.686382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.255818 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.267 local terms energy: -60.684862 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -180.223072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.223072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752878 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -52.612 Base-Backbone interact. energy: -1.351 local terms energy: -47.073328 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -8.406 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -222.754958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.754958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.990298 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -61.312 Base-Backbone interact. energy: -0.304 local terms energy: -80.569806 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -209.511317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.511317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.126605 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.233 local terms energy: -80.508792 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -217.287886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671298 (E_RNA) where: Base-Base interactions energy: -142.015 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.480 local terms energy: -75.176211 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -16.711 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -186.861778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.861778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181007 (E_RNA) where: Base-Base interactions energy: -121.655 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.676 local terms energy: -65.238046 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.319 (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: 3 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -191.137917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.137917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.479030 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -44.827 Base-Backbone interact. energy: 2.381 local terms energy: -70.015080 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -185.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.701038 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -42.473 Base-Backbone interact. energy: 2.531 local terms energy: -66.423835 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -149.872311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.872311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.870240 (E_RNA) where: Base-Base interactions energy: -95.447 where: short stacking energy: -34.201 Base-Backbone interact. energy: 0.159 local terms energy: -56.582839 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 1.998 (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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -185.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.610013 (E_RNA) where: Base-Base interactions energy: -126.748 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.214 local terms energy: -58.648345 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -8.961 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -226.964615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.964615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082060 (E_RNA) where: Base-Base interactions energy: -152.999 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.281 local terms energy: -74.728346 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -221.936781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094375 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -62.824 Base-Backbone interact. energy: -1.602 local terms energy: -76.759737 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -16.024 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: 209 Temperature: 1.028571 Total energy: -209.085200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600470 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -59.024 Base-Backbone interact. energy: -0.111 local terms energy: -69.293015 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -196.976998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.976998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.047344 (E_RNA) where: Base-Base interactions energy: -127.022 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.640 local terms energy: -69.950265 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -172.087269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.087269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.957734 (E_RNA) where: Base-Base interactions energy: -118.431 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.687 local terms energy: -53.839151 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.870 (S_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: -159.061604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.061604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.879419 (E_RNA) where: Base-Base interactions energy: -111.246 where: short stacking energy: -38.669 Base-Backbone interact. energy: -0.329 local terms energy: -49.817728 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -163.707989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.707989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.628897 (E_RNA) where: Base-Base interactions energy: -110.548 where: short stacking energy: -34.048 Base-Backbone interact. energy: 0.349 local terms energy: -55.429503 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -191.035576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.035576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.388221 (E_RNA) where: Base-Base interactions energy: -132.059 where: short stacking energy: -54.224 Base-Backbone interact. energy: -0.252 local terms energy: -59.077286 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -233.295198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.295198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524996 (E_RNA) where: Base-Base interactions energy: -147.197 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.913 local terms energy: -85.414940 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -216.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.554833 (E_RNA) where: Base-Base interactions energy: -140.847 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.363 local terms energy: -75.505589 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -202.385865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.385865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.493582 (E_RNA) where: Base-Base interactions energy: -130.579 where: short stacking energy: -47.822 Base-Backbone interact. energy: -0.380 local terms energy: -71.534839 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -190.525852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.525852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.057237 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.120 local terms energy: -64.461135 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -171.267862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.267862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.870067 (E_RNA) where: Base-Base interactions energy: -117.445 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.488 local terms energy: -53.937087 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -148.795165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.795165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.807826 (E_RNA) where: Base-Base interactions energy: -91.021 where: short stacking energy: -31.595 Base-Backbone interact. energy: -0.177 local terms energy: -60.610072 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -182.288668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.288668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.452983 (E_RNA) where: Base-Base interactions energy: -115.028 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.415 local terms energy: -69.246592 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -163.599867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.413418 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -44.675 Base-Backbone interact. energy: 0.019 local terms energy: -57.718397 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -227.937594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951083 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -64.986 Base-Backbone interact. energy: 0.162 local terms energy: -82.694739 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -224.939982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.939982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.045661 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -63.705 Base-Backbone interact. energy: -0.131 local terms energy: -73.470359 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -198.288248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.288248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.475131 (E_RNA) where: Base-Base interactions energy: -126.961 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.345 local terms energy: -71.169849 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -197.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.769305 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -57.536 Base-Backbone interact. energy: -0.732 local terms energy: -57.506120 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -182.611275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.611275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.917332 (E_RNA) where: Base-Base interactions energy: -120.959 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.137 local terms energy: -67.646952 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 5.306 (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: 2 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -192.323539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.323539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.945072 (E_RNA) where: Base-Base interactions energy: -128.350 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.356 local terms energy: -64.238377 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -124.119399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996972 (E_RNA) where: Base-Base interactions energy: -77.431 where: short stacking energy: -33.459 Base-Backbone interact. energy: -0.583 local terms energy: -49.982558 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 3.878 (S_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: 211 Temperature: 1.350000 Total energy: -159.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.332383 (E_RNA) where: Base-Base interactions energy: -102.005 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.444 local terms energy: -64.688851 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -230.091716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.091716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554423 (E_RNA) where: Base-Base interactions energy: -151.636 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.777 local terms energy: -78.140672 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -214.670216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.670216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.889136 (E_RNA) where: Base-Base interactions energy: -140.756 where: short stacking energy: -56.574 Base-Backbone interact. energy: -0.506 local terms energy: -73.891385 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.219 (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: 3 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -209.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.854786 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.328 local terms energy: -74.418002 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -199.706720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.706720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.682835 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -48.186 Base-Backbone interact. energy: -0.926 local terms energy: -72.957346 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.976 (S_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: 212 Temperature: 1.157143 Total energy: -183.248544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.248544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.356635 (E_RNA) where: Base-Base interactions energy: -121.622 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.651 local terms energy: -62.084042 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -159.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.161208 (E_RNA) where: Base-Base interactions energy: -107.937 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.229 local terms energy: -54.994803 where: bonds (distance) C4'-P energy: -6.560 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -140.543841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.543841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.098756 (E_RNA) where: Base-Base interactions energy: -92.277 where: short stacking energy: -30.293 Base-Backbone interact. energy: -0.782 local terms energy: -58.203912 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -134.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.545724 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -24.070 Base-Backbone interact. energy: 0.687 local terms energy: -55.842135 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -218.986889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.986889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.541022 (E_RNA) where: Base-Base interactions energy: -137.610 where: short stacking energy: -56.659 Base-Backbone interact. energy: 0.987 local terms energy: -82.944728 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -231.787785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.930162 (E_RNA) where: Base-Base interactions energy: -152.479 where: short stacking energy: -68.292 Base-Backbone interact. energy: -0.226 local terms energy: -79.278861 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.142 (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: 8 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -217.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.961500 (E_RNA) where: Base-Base interactions energy: -145.693 where: short stacking energy: -62.930 Base-Backbone interact. energy: 2.669 local terms energy: -75.904263 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -197.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.684929 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.600 local terms energy: -66.637301 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -198.380122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.380122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.753547 (E_RNA) where: Base-Base interactions energy: -132.614 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.390 local terms energy: -65.748786 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -14.235 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -163.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479026 (E_RNA) where: Base-Base interactions energy: -110.959 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.751 local terms energy: -54.839436 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -144.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.624171 (E_RNA) where: Base-Base interactions energy: -99.062 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.469 local terms energy: -51.093467 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -140.992576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.992576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.124728 (E_RNA) where: Base-Base interactions energy: -88.445 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.443 local terms energy: -58.236828 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -220.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106656 (E_RNA) where: Base-Base interactions energy: -142.019 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.204 local terms energy: -77.882943 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -220.100747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305908 (E_RNA) where: Base-Base interactions energy: -140.465 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.440 local terms energy: -79.401086 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -215.720900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.720900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.172998 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.608 local terms energy: -71.361189 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -16.029 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: 4 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -203.868365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.868365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.948597 (E_RNA) where: Base-Base interactions energy: -138.380 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.806 local terms energy: -64.860592 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -171.118129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.118129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.991958 (E_RNA) where: Base-Base interactions energy: -110.629 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.176 local terms energy: -63.569377 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -190.637696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.637696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.682138 (E_RNA) where: Base-Base interactions energy: -120.888 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.061 local terms energy: -70.732248 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -143.569958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.569958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833111 (E_RNA) where: Base-Base interactions energy: -85.571 where: short stacking energy: -34.638 Base-Backbone interact. energy: -0.954 local terms energy: -64.307683 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 7.263 (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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -94.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.083954 (E_RNA) where: Base-Base interactions energy: -59.378 where: short stacking energy: -16.280 Base-Backbone interact. energy: -0.276 local terms energy: -42.018367 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -224.012672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.012672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.236371 (E_RNA) where: Base-Base interactions energy: -144.261 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.166 local terms energy: -79.809185 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -17.958 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: 8 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -225.720718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.042105 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.724 local terms energy: -79.438595 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -223.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.124063 (E_RNA) where: Base-Base interactions energy: -142.823 where: short stacking energy: -56.034 Base-Backbone interact. energy: 0.564 local terms energy: -81.864869 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -17.775 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: 215 Temperature: 1.092857 Total energy: -187.887516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.887516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.099786 (E_RNA) where: Base-Base interactions energy: -120.834 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.736 local terms energy: -67.529811 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -194.523241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.456764 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.809 local terms energy: -61.902120 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -13.145 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -142.253318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.253318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.929904 (E_RNA) where: Base-Base interactions energy: -97.956 where: short stacking energy: -41.959 Base-Backbone interact. energy: 0.170 local terms energy: -53.144215 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -166.648919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.648919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.182763 (E_RNA) where: Base-Base interactions energy: -114.404 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.462 local terms energy: -54.316581 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 2.534 (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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -101.320920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.320920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.068777 (E_RNA) where: Base-Base interactions energy: -59.889 where: short stacking energy: -31.704 Base-Backbone interact. energy: -1.504 local terms energy: -54.675849 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 14.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -227.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900609 (E_RNA) where: Base-Base interactions energy: -142.881 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.601 local terms energy: -85.673155 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -212.706851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.706851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.830541 (E_RNA) where: Base-Base interactions energy: -143.128 where: short stacking energy: -61.319 Base-Backbone interact. energy: 1.087 local terms energy: -71.789046 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 1.124 (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: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -220.788848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195961 (E_RNA) where: Base-Base interactions energy: -143.826 where: short stacking energy: -59.406 Base-Backbone interact. energy: 0.741 local terms energy: -78.110997 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -16.538 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -174.860190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.860190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.665472 (E_RNA) where: Base-Base interactions energy: -123.243 where: short stacking energy: -44.930 Base-Backbone interact. energy: 0.318 local terms energy: -53.407557 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: 1.395 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -203.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.775819 (E_RNA) where: Base-Base interactions energy: -135.263 where: short stacking energy: -57.067 Base-Backbone interact. energy: 0.597 local terms energy: -69.110506 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -14.617 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -166.919711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.911157 (E_RNA) where: Base-Base interactions energy: -106.215 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.200 local terms energy: -66.495860 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -173.946515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.946515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.490943 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -40.194 Base-Backbone interact. energy: 0.164 local terms energy: -50.992854 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -8.158 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -118.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169966 (E_RNA) where: Base-Base interactions energy: -79.812 where: short stacking energy: -23.858 Base-Backbone interact. energy: -0.334 local terms energy: -42.986902 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -232.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.880990 (E_RNA) where: Base-Base interactions energy: -150.497 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.478 local terms energy: -81.905863 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -208.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.697694 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.536 local terms energy: -71.440941 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -221.088522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.213314 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.314 local terms energy: -81.941355 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -194.758303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.108499 (E_RNA) where: Base-Base interactions energy: -129.482 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.631 local terms energy: -64.995416 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -11.438 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -183.221612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.221612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.479174 (E_RNA) where: Base-Base interactions energy: -120.578 where: short stacking energy: -38.656 Base-Backbone interact. energy: -1.003 local terms energy: -64.163219 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -171.091139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.091139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.391595 (E_RNA) where: Base-Base interactions energy: -124.861 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.333 local terms energy: -49.198490 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -5.118 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: 2 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -155.831705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.831705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.437840 (E_RNA) where: Base-Base interactions energy: -112.104 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.514 local terms energy: -45.239614 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -111.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.284069 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.640 local terms energy: -55.444185 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 5.325 (S_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: 218 Temperature: 0.900000 Total energy: -237.590857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.590857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.893291 (E_RNA) where: Base-Base interactions energy: -151.695 where: short stacking energy: -69.042 Base-Backbone interact. energy: -0.416 local terms energy: -85.782135 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -206.922946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.922946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.180541 (E_RNA) where: Base-Base interactions energy: -131.543 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.622 local terms energy: -76.015638 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -216.517926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.789570 (E_RNA) where: Base-Base interactions energy: -146.725 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.477 local terms energy: -69.587551 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -12.356 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: 218 Temperature: 1.092857 Total energy: -208.514554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.514554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.718649 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -58.051 Base-Backbone interact. energy: -0.069 local terms energy: -76.731411 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -158.749198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.749198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.968163 (E_RNA) where: Base-Base interactions energy: -99.401 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.435 local terms energy: -63.131829 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -162.170206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.190425 (E_RNA) where: Base-Base interactions energy: -107.928 where: short stacking energy: -35.763 Base-Backbone interact. energy: -1.100 local terms energy: -57.479913 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -4.215 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -106.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.345669 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.405 local terms energy: -34.610296 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 7.579 (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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -156.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.099163 (E_RNA) where: Base-Base interactions energy: -113.981 where: short stacking energy: -36.780 Base-Backbone interact. energy: 0.311 local terms energy: -47.151695 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -231.060238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.060238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.919889 (E_RNA) where: Base-Base interactions energy: -151.726 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.369 local terms energy: -79.824649 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -224.702223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.702223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.734795 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -60.254 Base-Backbone interact. energy: -0.401 local terms energy: -82.488039 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -201.296909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.296909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.155430 (E_RNA) where: Base-Base interactions energy: -128.883 where: short stacking energy: -48.907 Base-Backbone interact. energy: -1.024 local terms energy: -72.247780 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -210.723442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.723442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789237 (E_RNA) where: Base-Base interactions energy: -138.234 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.157 local terms energy: -73.398690 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -175.502368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.809277 (E_RNA) where: Base-Base interactions energy: -112.624 where: short stacking energy: -46.005 Base-Backbone interact. energy: 1.167 local terms energy: -68.352530 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -11.168 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -160.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.260073 (E_RNA) where: Base-Base interactions energy: -104.617 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.725 local terms energy: -57.275744 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -119.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853125 (E_RNA) where: Base-Base interactions energy: -74.675 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.489 local terms energy: -50.688961 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -167.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.642056 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.274 local terms energy: -56.502573 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -1.224 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -221.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.258059 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -60.584 Base-Backbone interact. energy: 2.028 local terms energy: -77.467797 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -222.835871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.835871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898866 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.466 local terms energy: -74.268945 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -202.478972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.478972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.346928 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -49.284 Base-Backbone interact. energy: -1.083 local terms energy: -65.505599 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -204.867587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.867587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536484 (E_RNA) where: Base-Base interactions energy: -141.413 where: short stacking energy: -62.151 Base-Backbone interact. energy: 0.688 local terms energy: -64.811692 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -176.718907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.718907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.777266 (E_RNA) where: Base-Base interactions energy: -118.186 where: short stacking energy: -48.821 Base-Backbone interact. energy: 1.210 local terms energy: -62.057884 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -161.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.993346 (E_RNA) where: Base-Base interactions energy: -108.984 where: short stacking energy: -44.213 Base-Backbone interact. energy: -0.830 local terms energy: -55.179688 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 3.722 (S_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: -167.885476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.885476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070540 (E_RNA) where: Base-Base interactions energy: -101.228 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.263 local terms energy: -68.005950 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -99.774784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.774784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.997415 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -25.284 Base-Backbone interact. energy: -1.200 local terms energy: -55.866849 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -226.133579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.133579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.233890 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.485 local terms energy: -83.511176 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -218.993328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.183803 (E_RNA) where: Base-Base interactions energy: -149.116 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.311 local terms energy: -70.075567 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -197.911106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.150480 (E_RNA) where: Base-Base interactions energy: -131.657 where: short stacking energy: -46.906 Base-Backbone interact. energy: -1.354 local terms energy: -65.139455 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -184.713870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.713870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.772421 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -51.677 Base-Backbone interact. energy: 0.050 local terms energy: -58.960847 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -191.391223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.391223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.870595 (E_RNA) where: Base-Base interactions energy: -122.187 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.284 local terms energy: -69.399951 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -182.701359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.701359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.262972 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.292 local terms energy: -65.850943 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -141.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730716 (E_RNA) where: Base-Base interactions energy: -90.356 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.157 local terms energy: -55.217903 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -91.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.654773 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -22.349 Base-Backbone interact. energy: -0.418 local terms energy: -41.062025 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -236.128291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.759031 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.585 local terms energy: -83.623083 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -221.617952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.844692 (E_RNA) where: Base-Base interactions energy: -147.293 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.167 local terms energy: -74.384933 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -200.889434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.001005 (E_RNA) where: Base-Base interactions energy: -135.212 where: short stacking energy: -46.218 Base-Backbone interact. energy: 0.209 local terms energy: -65.997880 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -185.641064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.641064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.135347 (E_RNA) where: Base-Base interactions energy: -122.636 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.370 local terms energy: -64.386532 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.494 (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: 3 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -188.630701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.691949 (E_RNA) where: Base-Base interactions energy: -117.981 where: short stacking energy: -46.033 Base-Backbone interact. energy: -0.085 local terms energy: -71.626543 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -189.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889637 (E_RNA) where: Base-Base interactions energy: -120.730 where: short stacking energy: -54.180 Base-Backbone interact. energy: -0.161 local terms energy: -68.998915 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -3.080 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -148.941710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.941710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.454953 (E_RNA) where: Base-Base interactions energy: -98.665 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.236 local terms energy: -51.553205 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -80.268960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.268960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.401003 (E_RNA) where: Base-Base interactions energy: -41.671 where: short stacking energy: -18.051 Base-Backbone interact. energy: -0.584 local terms energy: -49.146432 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -226.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.798847 (E_RNA) where: Base-Base interactions energy: -147.274 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.536 local terms energy: -78.988482 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -220.532859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.532859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.694142 (E_RNA) where: Base-Base interactions energy: -143.629 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.219 local terms energy: -76.845703 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -216.189451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.189451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.843579 (E_RNA) where: Base-Base interactions energy: -145.833 where: short stacking energy: -47.435 Base-Backbone interact. energy: 0.516 local terms energy: -71.526407 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -189.293676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.293676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.310935 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.359 local terms energy: -60.534684 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -182.457179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.457179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531912 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.920 local terms energy: -61.217868 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -189.258170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.258170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.552370 (E_RNA) where: Base-Base interactions energy: -122.472 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.183 local terms energy: -67.254993 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -151.092759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.092759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.621040 (E_RNA) where: Base-Base interactions energy: -107.034 where: short stacking energy: -37.510 Base-Backbone interact. energy: -0.776 local terms energy: -47.810689 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -2.611 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -96.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.364162 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -20.820 Base-Backbone interact. energy: -0.080 local terms energy: -45.109783 where: bonds (distance) C4'-P energy: -6.824 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -227.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.723273 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.143 local terms energy: -77.983666 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -215.848947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.731345 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.488 local terms energy: -70.871450 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -204.112475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.112475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.530858 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.622 local terms energy: -62.247182 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -201.270279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.270279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.612342 (E_RNA) where: Base-Base interactions energy: -133.550 where: short stacking energy: -53.288 Base-Backbone interact. energy: -0.129 local terms energy: -68.373094 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -195.062219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.062219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286481 (E_RNA) where: Base-Base interactions energy: -127.044 where: short stacking energy: -49.055 Base-Backbone interact. energy: 1.585 local terms energy: -69.959735 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -187.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.708197 (E_RNA) where: Base-Base interactions energy: -123.647 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.338 local terms energy: -65.722283 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -154.184210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.184210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.500976 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.452 local terms energy: -53.012790 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -121.735875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.735875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.867105 (E_RNA) where: Base-Base interactions energy: -80.398 where: short stacking energy: -34.252 Base-Backbone interact. energy: 0.443 local terms energy: -48.911897 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -235.310717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.310717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.030327 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -64.501 Base-Backbone interact. energy: 0.431 local terms energy: -86.618696 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -202.091750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265302 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.460 local terms energy: -72.987959 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -186.623941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.623941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.440532 (E_RNA) where: Base-Base interactions energy: -116.385 where: short stacking energy: -45.389 Base-Backbone interact. energy: -1.052 local terms energy: -72.004042 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -212.733821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.733821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.246150 (E_RNA) where: Base-Base interactions energy: -135.084 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.427 local terms energy: -78.931113 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -194.093737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.093737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.612796 (E_RNA) where: Base-Base interactions energy: -132.714 where: short stacking energy: -48.770 Base-Backbone interact. energy: 1.543 local terms energy: -64.672732 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -174.489559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.489559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.194306 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.810 local terms energy: -58.131057 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -142.209932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.209932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157310 (E_RNA) where: Base-Base interactions energy: -100.708 where: short stacking energy: -33.502 Base-Backbone interact. energy: -0.170 local terms energy: -47.279660 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -5.831 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -101.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.515861 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -22.638 Base-Backbone interact. energy: 1.718 local terms energy: -59.016179 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 12.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -228.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625029 (E_RNA) where: Base-Base interactions energy: -146.907 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.709 local terms energy: -81.009278 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -14.386 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: 226 Temperature: 0.964286 Total energy: -207.538534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.538534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.873861 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -48.066 Base-Backbone interact. energy: -0.641 local terms energy: -72.753589 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -214.744682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.912391 (E_RNA) where: Base-Base interactions energy: -138.251 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.320 local terms energy: -76.341121 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -176.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.079243 (E_RNA) where: Base-Base interactions energy: -118.112 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.674 local terms energy: -59.292836 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -1.067 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -163.946718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.946718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.260514 (E_RNA) where: Base-Base interactions energy: -107.607 where: short stacking energy: -35.135 Base-Backbone interact. energy: -0.229 local terms energy: -59.435817 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 3.314 (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: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -194.644278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687441 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -49.692 Base-Backbone interact. energy: 0.021 local terms energy: -75.668933 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -156.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.467221 (E_RNA) where: Base-Base interactions energy: -97.184 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.450 local terms energy: -62.833033 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -91.638703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.638703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.924198 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -28.753 Base-Backbone interact. energy: -0.620 local terms energy: -52.320749 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 17.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -232.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815557 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.213 local terms energy: -84.452212 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -202.285478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.752049 (E_RNA) where: Base-Base interactions energy: -135.494 where: short stacking energy: -48.466 Base-Backbone interact. energy: 0.655 local terms energy: -67.918525 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.467 (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: 2 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -209.090297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.090297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.461336 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -55.806 Base-Backbone interact. energy: -0.383 local terms energy: -68.178884 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -203.464754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.464754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.707748 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -46.695 Base-Backbone interact. energy: -1.266 local terms energy: -76.192462 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -187.224844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.224844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.140887 (E_RNA) where: Base-Base interactions energy: -120.578 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.860 local terms energy: -67.703440 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -9.145 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -159.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.441082 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -36.646 Base-Backbone interact. energy: -1.742 local terms energy: -53.395561 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -207.438554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.438554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.490580 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.111 local terms energy: -71.355022 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -73.416162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.416162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.148904 (E_RNA) where: Base-Base interactions energy: -49.900 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.301 local terms energy: -37.947953 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -6.076 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -243.641294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.641294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.955626 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.240 local terms energy: -81.278997 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -206.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.167979 (E_RNA) where: Base-Base interactions energy: -134.367 where: short stacking energy: -52.987 Base-Backbone interact. energy: 0.103 local terms energy: -73.007280 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.241 (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: 2 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -203.633654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.633654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.910559 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -50.841 Base-Backbone interact. energy: -0.067 local terms energy: -70.531510 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -202.564916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.564916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.343848 (E_RNA) where: Base-Base interactions energy: -136.514 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.862 local terms energy: -65.967980 where: bonds (distance) C4'-P energy: -7.877 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -153.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617582 (E_RNA) where: Base-Base interactions energy: -102.998 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.397 local terms energy: -60.222254 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -175.213549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.213549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.381788 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -40.510 Base-Backbone interact. energy: -1.173 local terms energy: -63.495047 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -181.162128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.625271 (E_RNA) where: Base-Base interactions energy: -121.468 where: short stacking energy: -36.379 Base-Backbone interact. energy: 0.299 local terms energy: -60.549697 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -84.287680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.287680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.260930 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -19.651 Base-Backbone interact. energy: -0.566 local terms energy: -50.016791 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 13.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -243.803895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.803895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.873796 (E_RNA) where: Base-Base interactions energy: -159.741 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.259 local terms energy: -83.873371 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -202.586198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.586198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.319417 (E_RNA) where: Base-Base interactions energy: -128.175 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.286 local terms energy: -74.858870 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -11.088 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -203.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252254 (E_RNA) where: Base-Base interactions energy: -126.825 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.147 local terms energy: -77.280374 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -194.074519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.146844 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -43.110 Base-Backbone interact. energy: -1.615 local terms energy: -65.340218 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -147.723780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.723780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.388725 (E_RNA) where: Base-Base interactions energy: -103.046 where: short stacking energy: -27.177 Base-Backbone interact. energy: -1.049 local terms energy: -47.294222 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -174.382541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.382541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.186547 (E_RNA) where: Base-Base interactions energy: -113.945 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.873 local terms energy: -60.368307 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -190.750334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.750334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.923572 (E_RNA) where: Base-Base interactions energy: -124.711 where: short stacking energy: -48.181 Base-Backbone interact. energy: 1.097 local terms energy: -68.451453 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -84.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.869965 (E_RNA) where: Base-Base interactions energy: -46.768 where: short stacking energy: -9.954 Base-Backbone interact. energy: -0.080 local terms energy: -46.799739 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -234.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.461769 (E_RNA) where: Base-Base interactions energy: -156.594 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.300 local terms energy: -77.568443 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -211.987720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433372 (E_RNA) where: Base-Base interactions energy: -133.002 where: short stacking energy: -54.566 Base-Backbone interact. energy: 0.201 local terms energy: -79.632575 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -201.307369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697515 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.175 local terms energy: -68.696172 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -191.076643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.076643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.712524 (E_RNA) where: Base-Base interactions energy: -123.646 where: short stacking energy: -51.161 Base-Backbone interact. energy: -0.993 local terms energy: -69.367742 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -178.128831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.128831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.009504 (E_RNA) where: Base-Base interactions energy: -117.052 where: short stacking energy: -49.531 Base-Backbone interact. energy: 1.570 local terms energy: -64.526881 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -12.324 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -140.541099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.541099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.765865 (E_RNA) where: Base-Base interactions energy: -84.782 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.943 local terms energy: -62.040482 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -186.656399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.656399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981355 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -42.171 Base-Backbone interact. energy: -0.129 local terms energy: -59.156214 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -68.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.071353 (E_RNA) where: Base-Base interactions energy: -50.747 where: short stacking energy: -19.577 Base-Backbone interact. energy: -1.099 local terms energy: -30.633387 where: bonds (distance) C4'-P energy: -1.799 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -6.020 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -226.482597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.482597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.755190 (E_RNA) where: Base-Base interactions energy: -145.613 where: short stacking energy: -62.411 Base-Backbone interact. energy: 0.055 local terms energy: -81.197099 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -226.704433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.997909 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.119 local terms energy: -76.454365 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -212.748103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.748103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278002 (E_RNA) where: Base-Base interactions energy: -135.620 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.195 local terms energy: -77.462673 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -186.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.780451 (E_RNA) where: Base-Base interactions energy: -123.212 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.753 local terms energy: -63.815334 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -12.207 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -202.289059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.289059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.771941 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.735 local terms energy: -67.021008 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.483 (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: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -185.235293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.610730 (E_RNA) where: Base-Base interactions energy: -127.923 where: short stacking energy: -40.143 Base-Backbone interact. energy: 0.199 local terms energy: -57.920293 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -124.705735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.705735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.819490 (E_RNA) where: Base-Base interactions energy: -82.795 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.081 local terms energy: -47.943820 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -2.498 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -65.183476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.183476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.668149 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -7.137 Base-Backbone interact. energy: 0.149 local terms energy: -46.232078 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: 7.450 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -222.634483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.634483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662798 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -60.750 Base-Backbone interact. energy: 3.432 local terms energy: -79.905870 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -230.561805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.561805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.962461 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.395 local terms energy: -74.670774 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -213.491607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700608 (E_RNA) where: Base-Base interactions energy: -138.473 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.203 local terms energy: -75.024344 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -193.664333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.293039 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.648 local terms energy: -76.493729 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -193.272107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.272107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.384126 (E_RNA) where: Base-Base interactions energy: -119.473 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.175 local terms energy: -74.896177 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -179.137855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.137855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.621616 (E_RNA) where: Base-Base interactions energy: -127.124 where: short stacking energy: -55.633 Base-Backbone interact. energy: -0.935 local terms energy: -54.182363 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -144.832547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.832547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.318161 (E_RNA) where: Base-Base interactions energy: -92.712 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.206 local terms energy: -56.399577 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -72.762262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.762262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.736051 (E_RNA) where: Base-Base interactions energy: -41.337 where: short stacking energy: -7.522 Base-Backbone interact. energy: -0.303 local terms energy: -45.096788 where: bonds (distance) C4'-P energy: -8.945 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -219.817028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.817028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.832723 (E_RNA) where: Base-Base interactions energy: -138.947 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.275 local terms energy: -80.610782 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -222.588052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.227732 (E_RNA) where: Base-Base interactions energy: -136.749 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.230 local terms energy: -86.248000 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -183.274173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.274173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149269 (E_RNA) where: Base-Base interactions energy: -116.377 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.259 local terms energy: -68.513684 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 1.875 (S_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: 233 Temperature: 1.092857 Total energy: -200.621982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.621982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.844520 (E_RNA) where: Base-Base interactions energy: -135.952 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.274 local terms energy: -64.618912 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -187.095115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.095115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.131120 (E_RNA) where: Base-Base interactions energy: -126.047 where: short stacking energy: -49.178 Base-Backbone interact. energy: 0.391 local terms energy: -62.474940 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -193.586809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.586809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.917425 (E_RNA) where: Base-Base interactions energy: -132.738 where: short stacking energy: -55.057 Base-Backbone interact. energy: 0.894 local terms energy: -62.472846 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -144.554886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.554886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.538576 (E_RNA) where: Base-Base interactions energy: -78.961 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.742 local terms energy: -67.834887 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -63.580705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.613843 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -15.026 Base-Backbone interact. energy: -0.642 local terms energy: -47.656228 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 20.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -232.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.365290 (E_RNA) where: Base-Base interactions energy: -157.077 where: short stacking energy: -66.755 Base-Backbone interact. energy: 0.042 local terms energy: -75.329990 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -214.176678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.176678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.919888 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.600 local terms energy: -77.161174 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -200.440246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.440246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062011 (E_RNA) where: Base-Base interactions energy: -130.265 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.253 local terms energy: -70.544124 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -188.326895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.473306 (E_RNA) where: Base-Base interactions energy: -125.547 where: short stacking energy: -47.788 Base-Backbone interact. energy: 0.386 local terms energy: -63.312064 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -189.392788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.392788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.949142 (E_RNA) where: Base-Base interactions energy: -123.569 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.082 local terms energy: -68.477940 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -181.474523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.159640 (E_RNA) where: Base-Base interactions energy: -120.214 where: short stacking energy: -47.694 Base-Backbone interact. energy: -0.784 local terms energy: -62.162327 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -153.461473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.461473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.899991 (E_RNA) where: Base-Base interactions energy: -92.439 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.328 local terms energy: -64.132685 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -72.710512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.710512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.955908 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -7.841 Base-Backbone interact. energy: 0.779 local terms energy: -40.379533 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: 3.820 Dist. restrs. and SS energy: 14.245 (S_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: 235 Temperature: 0.900000 Total energy: -227.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.562411 (E_RNA) where: Base-Base interactions energy: -142.448 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.420 local terms energy: -84.694201 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -208.916193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.916193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.569941 (E_RNA) where: Base-Base interactions energy: -139.606 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.485 local terms energy: -69.478801 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -204.227603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.227603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.352779 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -59.353 Base-Backbone interact. energy: -0.427 local terms energy: -66.128826 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -9.713 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -189.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.376446 (E_RNA) where: Base-Base interactions energy: -127.721 where: short stacking energy: -56.883 Base-Backbone interact. energy: 3.321 local terms energy: -69.448183 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -189.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.510535 (E_RNA) where: Base-Base interactions energy: -128.525 where: short stacking energy: -51.222 Base-Backbone interact. energy: -0.132 local terms energy: -60.852789 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -160.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.192956 (E_RNA) where: Base-Base interactions energy: -107.713 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.393 local terms energy: -56.087432 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -173.445021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.445021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.242167 (E_RNA) where: Base-Base interactions energy: -110.385 where: short stacking energy: -43.532 Base-Backbone interact. energy: 1.338 local terms energy: -67.195309 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -88.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.849218 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -17.431 Base-Backbone interact. energy: -0.445 local terms energy: -42.130786 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -7.546 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -227.426178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.433981 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -59.461 Base-Backbone interact. energy: 1.502 local terms energy: -79.197844 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -216.684488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.684488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978280 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.567 local terms energy: -70.205950 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -207.697844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.697844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.764768 (E_RNA) where: Base-Base interactions energy: -129.872 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.420 local terms energy: -78.957197 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -202.592225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824065 (E_RNA) where: Base-Base interactions energy: -141.442 where: short stacking energy: -57.648 Base-Backbone interact. energy: 0.957 local terms energy: -63.716308 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -168.369144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.369144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.639404 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.509 local terms energy: -60.874503 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -8.861 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: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -183.061423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.061423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.985328 (E_RNA) where: Base-Base interactions energy: -117.662 where: short stacking energy: -43.629 Base-Backbone interact. energy: -0.459 local terms energy: -65.863930 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -164.091183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.091183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.322308 (E_RNA) where: Base-Base interactions energy: -108.055 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.383 local terms energy: -55.884167 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -107.842675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.756092 (E_RNA) where: Base-Base interactions energy: -59.900 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.312 local terms energy: -58.544559 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 10.913 (S_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: 237 Temperature: 0.900000 Total energy: -222.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635882 (E_RNA) where: Base-Base interactions energy: -150.834 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.229 local terms energy: -71.573002 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -215.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957051 (E_RNA) where: Base-Base interactions energy: -138.434 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.572 local terms energy: -76.951065 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -216.850021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.850021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088540 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.844 local terms energy: -72.568987 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -196.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.179858 (E_RNA) where: Base-Base interactions energy: -130.574 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.564 local terms energy: -66.042404 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -164.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.342340 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -37.467 Base-Backbone interact. energy: -0.497 local terms energy: -57.767984 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 4.136 (S_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: 237 Temperature: 1.221429 Total energy: -148.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.527785 (E_RNA) where: Base-Base interactions energy: -101.195 where: short stacking energy: -31.839 Base-Backbone interact. energy: 1.971 local terms energy: -51.304267 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -7.416 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -179.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.246044 (E_RNA) where: Base-Base interactions energy: -118.906 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.120 local terms energy: -62.220504 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -114.585496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.585496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.900471 (E_RNA) where: Base-Base interactions energy: -77.898 where: short stacking energy: -27.638 Base-Backbone interact. energy: -0.480 local terms energy: -42.522427 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -224.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260370 (E_RNA) where: Base-Base interactions energy: -148.544 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.623 local terms energy: -76.093305 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -223.727051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.947966 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -56.914 Base-Backbone interact. energy: -0.294 local terms energy: -82.903523 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -19.282 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: 3 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -200.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.672403 (E_RNA) where: Base-Base interactions energy: -131.201 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.320 local terms energy: -69.259577 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -203.593471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.593471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.303576 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.098 local terms energy: -65.770060 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -174.673568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.673568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.047620 (E_RNA) where: Base-Base interactions energy: -114.517 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.141 local terms energy: -63.389777 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 3.374 (S_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: 238 Temperature: 1.221429 Total energy: -144.124488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.124488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.610004 (E_RNA) where: Base-Base interactions energy: -99.343 where: short stacking energy: -38.145 Base-Backbone interact. energy: -1.011 local terms energy: -48.256269 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -181.622647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194383 (E_RNA) where: Base-Base interactions energy: -122.832 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.231 local terms energy: -62.078782 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -100.563418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.563418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.029297 (E_RNA) where: Base-Base interactions energy: -67.920 where: short stacking energy: -26.032 Base-Backbone interact. energy: -0.584 local terms energy: -40.525065 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 8.466 (S_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: 239 Temperature: 0.900000 Total energy: -227.280263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.280263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145110 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.333 local terms energy: -83.203237 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -204.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.442291 (E_RNA) where: Base-Base interactions energy: -136.854 where: short stacking energy: -52.454 Base-Backbone interact. energy: 0.135 local terms energy: -67.722964 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -213.017551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.017551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.451361 (E_RNA) where: Base-Base interactions energy: -140.729 where: short stacking energy: -63.702 Base-Backbone interact. energy: 0.019 local terms energy: -72.741349 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -13.080 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -191.763747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.763747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.023395 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.629 local terms energy: -68.653593 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -172.583126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.583126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329753 (E_RNA) where: Base-Base interactions energy: -111.727 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.324 local terms energy: -65.278542 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -196.982265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.982265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.876955 (E_RNA) where: Base-Base interactions energy: -126.046 where: short stacking energy: -50.268 Base-Backbone interact. energy: -0.171 local terms energy: -71.659254 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -150.087318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.087318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.216701 (E_RNA) where: Base-Base interactions energy: -104.509 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.270 local terms energy: -47.437136 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -3.634 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -87.668198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.668198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.287166 (E_RNA) where: Base-Base interactions energy: -51.787 where: short stacking energy: -17.650 Base-Backbone interact. energy: -0.240 local terms energy: -49.259751 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 13.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -221.925310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.925310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.342023 (E_RNA) where: Base-Base interactions energy: -142.076 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.397 local terms energy: -79.869870 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -189.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.998341 (E_RNA) where: Base-Base interactions energy: -129.097 where: short stacking energy: -48.061 Base-Backbone interact. energy: 0.870 local terms energy: -62.770840 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -213.671643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.671643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136385 (E_RNA) where: Base-Base interactions energy: -142.275 where: short stacking energy: -60.180 Base-Backbone interact. energy: 0.743 local terms energy: -72.605205 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -189.080224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.080224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.293352 (E_RNA) where: Base-Base interactions energy: -123.161 where: short stacking energy: -45.160 Base-Backbone interact. energy: 0.488 local terms energy: -66.927009 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -202.723740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.723740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110985 (E_RNA) where: Base-Base interactions energy: -129.641 where: short stacking energy: -53.154 Base-Backbone interact. energy: -0.445 local terms energy: -73.025121 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -141.493502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.493502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.285653 (E_RNA) where: Base-Base interactions energy: -82.841 where: short stacking energy: -33.336 Base-Backbone interact. energy: -0.338 local terms energy: -64.106741 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 5.792 (S_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: 240 Temperature: 1.285714 Total energy: -147.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.822821 (E_RNA) where: Base-Base interactions energy: -105.352 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.651 local terms energy: -43.820108 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: 0.391 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -86.133942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391106 (E_RNA) where: Base-Base interactions energy: -54.165 where: short stacking energy: -22.673 Base-Backbone interact. energy: -0.301 local terms energy: -40.924663 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -226.991020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.991020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111024 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.373 local terms energy: -72.763278 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -15.117 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: 8 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -225.989111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.989111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217065 (E_RNA) where: Base-Base interactions energy: -150.490 where: short stacking energy: -62.006 Base-Backbone interact. energy: -0.171 local terms energy: -75.555704 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -188.820116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.820116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.246258 (E_RNA) where: Base-Base interactions energy: -126.288 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.196 local terms energy: -62.762319 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -203.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.303158 (E_RNA) where: Base-Base interactions energy: -129.271 where: short stacking energy: -50.580 Base-Backbone interact. energy: 0.543 local terms energy: -75.575058 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -198.126216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.126216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.715702 (E_RNA) where: Base-Base interactions energy: -131.102 where: short stacking energy: -49.884 Base-Backbone interact. energy: 0.320 local terms energy: -69.783052 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -153.173932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.324719 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -40.091 Base-Backbone interact. energy: -0.685 local terms energy: -44.523189 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -1.326 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 2.151 (S_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: 241 Temperature: 1.285714 Total energy: -135.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.891263 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -44.305 Base-Backbone interact. energy: -0.345 local terms energy: -53.868939 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -114.913949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.913949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779787 (E_RNA) where: Base-Base interactions energy: -76.954 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.436 local terms energy: -46.099600 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -223.674590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.674590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.064155 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.184 local terms energy: -77.565273 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -228.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.100248 (E_RNA) where: Base-Base interactions energy: -151.099 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.111 local terms energy: -78.516856 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -208.143839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395533 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.388 local terms energy: -72.180182 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -11.968 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: 3 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -183.240761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.320326 (E_RNA) where: Base-Base interactions energy: -116.928 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.418 local terms energy: -65.973803 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -192.101107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.167239 (E_RNA) where: Base-Base interactions energy: -129.150 where: short stacking energy: -49.057 Base-Backbone interact. energy: -0.378 local terms energy: -62.819591 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -150.556097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.556097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.576002 (E_RNA) where: Base-Base interactions energy: -89.830 where: short stacking energy: -26.989 Base-Backbone interact. energy: 0.218 local terms energy: -65.963839 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -137.755022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.755022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.488701 (E_RNA) where: Base-Base interactions energy: -95.443 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.427 local terms energy: -50.618843 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -7.621 flat angles C4'-P-C4' energy: -5.937 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -84.749834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.749834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.575539 (E_RNA) where: Base-Base interactions energy: -55.082 where: short stacking energy: -16.095 Base-Backbone interact. energy: -0.777 local terms energy: -40.489214 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -218.974436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.974436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.094016 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.256 local terms energy: -74.162265 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -208.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369387 (E_RNA) where: Base-Base interactions energy: -133.903 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.348 local terms energy: -75.175315 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -224.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.860150 (E_RNA) where: Base-Base interactions energy: -153.037 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.254 local terms energy: -72.026717 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -221.415396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.415396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.642912 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.454 local terms energy: -78.836617 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -177.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.934746 (E_RNA) where: Base-Base interactions energy: -112.174 where: short stacking energy: -34.994 Base-Backbone interact. energy: -0.032 local terms energy: -65.729219 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -164.510108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.510108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.504550 (E_RNA) where: Base-Base interactions energy: -104.802 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.435 local terms energy: -64.267835 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -159.195472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.195472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.476022 (E_RNA) where: Base-Base interactions energy: -108.604 where: short stacking energy: -36.057 Base-Backbone interact. energy: -1.124 local terms energy: -49.747594 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -7.010 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -95.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.270876 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -30.213 Base-Backbone interact. energy: 0.768 local terms energy: -52.518120 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 15.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -212.359322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672130 (E_RNA) where: Base-Base interactions energy: -140.581 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.406 local terms energy: -72.065945 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -222.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.326070 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -57.621 Base-Backbone interact. energy: -0.320 local terms energy: -76.118446 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -216.945401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.945401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.025352 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.195 local terms energy: -74.067622 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -207.872289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.872289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.839043 (E_RNA) where: Base-Base interactions energy: -132.957 where: short stacking energy: -55.836 Base-Backbone interact. energy: -0.345 local terms energy: -75.561973 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.967 (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: 3 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -181.915662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.915662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.068665 (E_RNA) where: Base-Base interactions energy: -115.569 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.577 local terms energy: -65.921698 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -170.338639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.338639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232091 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.324 local terms energy: -61.806526 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.626 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: 244 Temperature: 1.285714 Total energy: -176.918592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.918592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086466 (E_RNA) where: Base-Base interactions energy: -127.418 where: short stacking energy: -48.126 Base-Backbone interact. energy: -1.091 local terms energy: -48.899387 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -93.431158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.431158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.194557 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -21.163 Base-Backbone interact. energy: 0.825 local terms energy: -36.113800 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -207.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.368168 (E_RNA) where: Base-Base interactions energy: -135.154 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.281 local terms energy: -72.214975 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -224.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.620251 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.078 local terms energy: -76.279794 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -208.608719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.608719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.911782 (E_RNA) where: Base-Base interactions energy: -133.492 where: short stacking energy: -46.245 Base-Backbone interact. energy: -0.198 local terms energy: -75.221900 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -203.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.116559 (E_RNA) where: Base-Base interactions energy: -135.515 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.294 local terms energy: -68.575696 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -192.735455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.735455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289667 (E_RNA) where: Base-Base interactions energy: -119.487 where: short stacking energy: -45.588 Base-Backbone interact. energy: -0.020 local terms energy: -73.885702 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -186.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.163456 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -48.057 Base-Backbone interact. energy: -0.588 local terms energy: -65.154073 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -152.430573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.430573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.782526 (E_RNA) where: Base-Base interactions energy: -95.367 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.327 local terms energy: -60.088072 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -105.071003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.477884 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -18.233 Base-Backbone interact. energy: -0.156 local terms energy: -42.478745 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -221.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038313 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.041 local terms energy: -79.052089 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -212.478313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.978548 (E_RNA) where: Base-Base interactions energy: -136.469 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.118 local terms energy: -76.852541 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -213.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.283236 (E_RNA) where: Base-Base interactions energy: -138.841 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.229 local terms energy: -74.213227 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -12.718 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: 6 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -204.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.573386 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.217 local terms energy: -61.742040 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -208.451628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.451628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.161175 (E_RNA) where: Base-Base interactions energy: -135.218 where: short stacking energy: -64.297 Base-Backbone interact. energy: 2.414 local terms energy: -76.356498 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -168.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716409 (E_RNA) where: Base-Base interactions energy: -109.562 where: short stacking energy: -41.095 Base-Backbone interact. energy: -1.066 local terms energy: -60.088731 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -139.203849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.314297 (E_RNA) where: Base-Base interactions energy: -93.085 where: short stacking energy: -27.986 Base-Backbone interact. energy: 0.390 local terms energy: -53.619738 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -118.207575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.207575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.157420 (E_RNA) where: Base-Base interactions energy: -79.768 where: short stacking energy: -20.195 Base-Backbone interact. energy: -0.143 local terms energy: -45.246002 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -222.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.859286 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.107 local terms energy: -77.953848 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -17.578 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: 2 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -218.275542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.275542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.520137 (E_RNA) where: Base-Base interactions energy: -146.304 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.338 local terms energy: -71.878028 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -198.963590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.963590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.189293 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.102 local terms energy: -65.927357 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -196.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.539245 (E_RNA) where: Base-Base interactions energy: -130.025 where: short stacking energy: -54.433 Base-Backbone interact. energy: 0.255 local terms energy: -68.917643 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -207.821959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.821959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.920701 (E_RNA) where: Base-Base interactions energy: -144.098 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.258 local terms energy: -65.575402 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -182.274522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.274522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.657171 (E_RNA) where: Base-Base interactions energy: -115.595 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.864 local terms energy: -67.198204 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -8.396 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -157.934508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.032616 (E_RNA) where: Base-Base interactions energy: -103.988 where: short stacking energy: -47.104 Base-Backbone interact. energy: -0.359 local terms energy: -60.145798 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -109.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.974604 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -18.608 Base-Backbone interact. energy: -0.094 local terms energy: -55.626183 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -222.314877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.314877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.373516 (E_RNA) where: Base-Base interactions energy: -148.955 where: short stacking energy: -68.640 Base-Backbone interact. energy: 0.564 local terms energy: -73.982248 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -216.492159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.677035 (E_RNA) where: Base-Base interactions energy: -143.459 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.388 local terms energy: -73.051316 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -204.104554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.104554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382325 (E_RNA) where: Base-Base interactions energy: -136.165 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.324 local terms energy: -67.892712 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -10.804 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -207.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015913 (E_RNA) where: Base-Base interactions energy: -138.570 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.130 local terms energy: -70.062147 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -194.137672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.137672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.303833 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -50.557 Base-Backbone interact. energy: -1.006 local terms energy: -67.514927 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -184.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.124028 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -47.411 Base-Backbone interact. energy: -0.478 local terms energy: -59.420752 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -147.444646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146367 (E_RNA) where: Base-Base interactions energy: -104.165 where: short stacking energy: -45.846 Base-Backbone interact. energy: 0.172 local terms energy: -50.842493 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -94.188752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.188752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.191829 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -16.803 Base-Backbone interact. energy: -0.341 local terms energy: -40.713148 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -2.442 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -229.143498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.158993 (E_RNA) where: Base-Base interactions energy: -150.365 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.280 local terms energy: -78.514226 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -205.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.582955 (E_RNA) where: Base-Base interactions energy: -128.490 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.128 local terms energy: -79.964680 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 3.289 (S_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: 249 Temperature: 1.028571 Total energy: -221.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740263 (E_RNA) where: Base-Base interactions energy: -148.246 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.291 local terms energy: -74.203355 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -212.227498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.227498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.354465 (E_RNA) where: Base-Base interactions energy: -146.235 where: short stacking energy: -63.347 Base-Backbone interact. energy: 2.389 local terms energy: -68.602933 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -188.902784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.902784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067114 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -51.540 Base-Backbone interact. energy: -1.411 local terms energy: -53.529658 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -184.068730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.068730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.958117 (E_RNA) where: Base-Base interactions energy: -126.901 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.469 local terms energy: -57.588646 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -137.106740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.106740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.253128 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.501 local terms energy: -42.669214 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -120.203123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.975951 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.122 local terms energy: -55.329237 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -209.415062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.415062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.758487 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.294 local terms energy: -79.699852 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -220.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127703 (E_RNA) where: Base-Base interactions energy: -145.165 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.243 local terms energy: -75.719763 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -202.435218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.435218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.695946 (E_RNA) where: Base-Base interactions energy: -133.370 where: short stacking energy: -58.299 Base-Backbone interact. energy: -0.072 local terms energy: -69.461284 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -216.535739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623470 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -56.267 Base-Backbone interact. energy: 2.817 local terms energy: -80.530346 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -19.369 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: 6 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -187.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.514306 (E_RNA) where: Base-Base interactions energy: -127.794 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.404 local terms energy: -61.315991 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -173.016390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.585172 (E_RNA) where: Base-Base interactions energy: -115.381 where: short stacking energy: -34.999 Base-Backbone interact. energy: -1.997 local terms energy: -57.513856 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -136.623977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.582207 (E_RNA) where: Base-Base interactions energy: -82.976 where: short stacking energy: -16.344 Base-Backbone interact. energy: -0.230 local terms energy: -57.375840 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 3.958 (S_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: 250 Temperature: 1.350000 Total energy: -133.976031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.508140 (E_RNA) where: Base-Base interactions energy: -97.097 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.482 local terms energy: -39.929219 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: 0.196 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -216.069672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.069672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965633 (E_RNA) where: Base-Base interactions energy: -135.522 where: short stacking energy: -54.343 Base-Backbone interact. energy: 0.044 local terms energy: -81.760286 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -218.101144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.465114 (E_RNA) where: Base-Base interactions energy: -145.649 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.458 local terms energy: -72.358450 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -206.745818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.745818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.378073 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -48.648 Base-Backbone interact. energy: 2.186 local terms energy: -72.116049 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -216.147787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401770 (E_RNA) where: Base-Base interactions energy: -142.530 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.205 local terms energy: -73.666829 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -178.415831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.415831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.857241 (E_RNA) where: Base-Base interactions energy: -120.379 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.437 local terms energy: -60.040977 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -135.522159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.522159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.007516 (E_RNA) where: Base-Base interactions energy: -87.758 where: short stacking energy: -15.274 Base-Backbone interact. energy: -0.128 local terms energy: -55.304110 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -169.805373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.759411 (E_RNA) where: Base-Base interactions energy: -108.618 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.926 local terms energy: -61.215533 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -123.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.967468 (E_RNA) where: Base-Base interactions energy: -77.742 where: short stacking energy: -26.404 Base-Backbone interact. energy: -0.531 local terms energy: -49.695231 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -213.002542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.002542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316334 (E_RNA) where: Base-Base interactions energy: -135.350 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.375 local terms energy: -77.591742 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -214.084063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.084063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.365920 (E_RNA) where: Base-Base interactions energy: -142.410 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.096 local terms energy: -73.400986 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -211.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292884 (E_RNA) where: Base-Base interactions energy: -138.361 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.127 local terms energy: -73.804535 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -10.664 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -205.008073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.392715 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.407 local terms energy: -69.324355 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -192.599182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.599182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.775364 (E_RNA) where: Base-Base interactions energy: -128.588 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.622 local terms energy: -64.564430 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -131.492027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.492027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793929 (E_RNA) where: Base-Base interactions energy: -81.827 where: short stacking energy: -26.352 Base-Backbone interact. energy: 2.227 local terms energy: -62.194591 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 10.302 (S_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: 252 Temperature: 1.285714 Total energy: -177.347647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.347647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.198972 (E_RNA) where: Base-Base interactions energy: -119.694 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.845 local terms energy: -58.660212 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -9.765 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -115.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.092748 (E_RNA) where: Base-Base interactions energy: -84.852 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.362 local terms energy: -34.878749 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -9.465 flat angles C4'-P-C4' energy: -4.729 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -222.382838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.382838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.687200 (E_RNA) where: Base-Base interactions energy: -142.631 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.262 local terms energy: -80.448444 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -232.884359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.884359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.937419 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.094 local terms energy: -76.428808 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.825 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: 7 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -194.881938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.881938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.409850 (E_RNA) where: Base-Base interactions energy: -133.809 where: short stacking energy: -54.272 Base-Backbone interact. energy: 0.290 local terms energy: -63.890377 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -189.334999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.334999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.801573 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.430 local terms energy: -56.138337 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -194.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630734 (E_RNA) where: Base-Base interactions energy: -133.313 where: short stacking energy: -53.110 Base-Backbone interact. energy: 0.620 local terms energy: -61.937871 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -189.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.240883 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.684 local terms energy: -71.835866 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -139.734794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.734794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.517109 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.555 local terms energy: -59.864433 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -119.302266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.302266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.023414 (E_RNA) where: Base-Base interactions energy: -74.556 where: short stacking energy: -19.796 Base-Backbone interact. energy: -0.463 local terms energy: -52.193797 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -233.545893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.545893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.831456 (E_RNA) where: Base-Base interactions energy: -143.956 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.142 local terms energy: -89.732656 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -225.328429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.328429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428608 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -57.495 Base-Backbone interact. energy: -0.051 local terms energy: -84.250177 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -204.619881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.619881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.815589 (E_RNA) where: Base-Base interactions energy: -138.265 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.125 local terms energy: -67.495980 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -187.253224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.253224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.508072 (E_RNA) where: Base-Base interactions energy: -121.015 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.549 local terms energy: -65.943759 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -194.079924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.079924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105649 (E_RNA) where: Base-Base interactions energy: -141.199 where: short stacking energy: -57.467 Base-Backbone interact. energy: 1.405 local terms energy: -55.826846 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -173.960879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.960879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.230988 (E_RNA) where: Base-Base interactions energy: -125.190 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.890 local terms energy: -48.151047 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: 3.229 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -127.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232827 (E_RNA) where: Base-Base interactions energy: -78.795 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.695 local terms energy: -53.111697 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 4.891 (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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -117.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.594005 (E_RNA) where: Base-Base interactions energy: -81.190 where: short stacking energy: -28.269 Base-Backbone interact. energy: 0.467 local terms energy: -45.256042 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -5.891 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -221.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.537391 (E_RNA) where: Base-Base interactions energy: -144.240 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.121 local terms energy: -77.176317 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -222.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118683 (E_RNA) where: Base-Base interactions energy: -146.889 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.452 local terms energy: -75.845189 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -185.465995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.465995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.034872 (E_RNA) where: Base-Base interactions energy: -129.619 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.145 local terms energy: -56.270592 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -193.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.557606 (E_RNA) where: Base-Base interactions energy: -132.041 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.220 local terms energy: -61.296365 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -189.415494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.415494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.318451 (E_RNA) where: Base-Base interactions energy: -124.166 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.563 local terms energy: -67.589529 where: bonds (distance) C4'-P energy: -6.829 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 2.903 (S_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: 255 Temperature: 1.221429 Total energy: -177.321582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.321582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151956 (E_RNA) where: Base-Base interactions energy: -123.674 where: short stacking energy: -47.408 Base-Backbone interact. energy: -0.981 local terms energy: -54.497021 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 1.830 (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: 1 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -147.168112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.168112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.414875 (E_RNA) where: Base-Base interactions energy: -94.278 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.124 local terms energy: -56.012871 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -117.877560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.877560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.404795 (E_RNA) where: Base-Base interactions energy: -78.312 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.482 local terms energy: -44.611300 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -232.137767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.137767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205015 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -72.910 Base-Backbone interact. energy: -0.147 local terms energy: -77.183081 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -217.568305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.039935 (E_RNA) where: Base-Base interactions energy: -147.434 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.282 local terms energy: -70.482699 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -203.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.993818 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.640 local terms energy: -63.785928 where: bonds (distance) C4'-P energy: -5.864 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -189.572035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.572035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.925229 (E_RNA) where: Base-Base interactions energy: -123.167 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.091 local terms energy: -69.667071 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -193.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.343458 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -47.377 Base-Backbone interact. energy: 0.878 local terms energy: -72.692341 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -155.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.659760 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -34.179 Base-Backbone interact. energy: -0.720 local terms energy: -61.406871 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -124.997347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.997347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.102300 (E_RNA) where: Base-Base interactions energy: -88.174 where: short stacking energy: -22.496 Base-Backbone interact. energy: -1.328 local terms energy: -39.465591 where: bonds (distance) C4'-P energy: -4.770 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -132.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.037648 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.257 local terms energy: -42.717778 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 4.684 (S_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: 257 Temperature: 0.900000 Total energy: -221.606031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.606031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849617 (E_RNA) where: Base-Base interactions energy: -149.910 where: short stacking energy: -72.303 Base-Backbone interact. energy: 1.538 local terms energy: -74.478514 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -217.684884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.684884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.788622 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.540 local terms energy: -73.159307 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -212.383401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.383401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034555 (E_RNA) where: Base-Base interactions energy: -133.951 where: short stacking energy: -55.452 Base-Backbone interact. energy: 0.395 local terms energy: -79.478223 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -199.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163600 (E_RNA) where: Base-Base interactions energy: -129.838 where: short stacking energy: -46.293 Base-Backbone interact. energy: -0.222 local terms energy: -70.103834 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -186.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.193435 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -43.891 Base-Backbone interact. energy: -0.249 local terms energy: -58.130885 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -141.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.446029 (E_RNA) where: Base-Base interactions energy: -103.355 where: short stacking energy: -40.440 Base-Backbone interact. energy: -0.361 local terms energy: -41.730824 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -6.072 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: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -158.922976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.922976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.135951 (E_RNA) where: Base-Base interactions energy: -114.006 where: short stacking energy: -45.294 Base-Backbone interact. energy: 0.522 local terms energy: -49.691480 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -158.596467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.596467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.907345 (E_RNA) where: Base-Base interactions energy: -104.684 where: short stacking energy: -41.300 Base-Backbone interact. energy: -0.127 local terms energy: -56.096309 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -230.236003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.236003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.510910 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.266 local terms energy: -79.065410 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -219.939117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.939117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.989687 (E_RNA) where: Base-Base interactions energy: -143.444 where: short stacking energy: -62.098 Base-Backbone interact. energy: -0.171 local terms energy: -76.375418 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -202.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.358063 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.289 local terms energy: -65.593056 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -192.431256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.278065 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -51.640 Base-Backbone interact. energy: -0.661 local terms energy: -61.111665 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -178.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.427381 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.192 local terms energy: -56.436712 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -161.519054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.519054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.362660 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.612 local terms energy: -58.840261 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -150.295813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.295813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.536505 (E_RNA) where: Base-Base interactions energy: -100.067 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.168 local terms energy: -50.599079 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -117.158868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.158868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.509595 (E_RNA) where: Base-Base interactions energy: -79.086 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.264 local terms energy: -47.159867 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -226.535653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.535653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.700794 (E_RNA) where: Base-Base interactions energy: -151.764 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.298 local terms energy: -74.638181 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -220.088663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.088663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.148642 (E_RNA) where: Base-Base interactions energy: -143.481 where: short stacking energy: -56.719 Base-Backbone interact. energy: -0.269 local terms energy: -76.961316 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -223.967840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.967840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.149328 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.168 local terms energy: -74.881284 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -13.062 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: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -191.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.572727 (E_RNA) where: Base-Base interactions energy: -123.995 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.053 local terms energy: -68.524223 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -193.536815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.831212 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -50.154 Base-Backbone interact. energy: 0.058 local terms energy: -61.262919 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -161.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.190660 (E_RNA) where: Base-Base interactions energy: -113.683 where: short stacking energy: -34.951 Base-Backbone interact. energy: -1.074 local terms energy: -48.433005 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 1.282 (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: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -156.926255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.926255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.683827 (E_RNA) where: Base-Base interactions energy: -103.740 where: short stacking energy: -25.299 Base-Backbone interact. energy: 3.027 local terms energy: -62.970519 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -102.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.002353 (E_RNA) where: Base-Base interactions energy: -53.791 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.530 local terms energy: -58.180379 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -220.386911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.386911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.450222 (E_RNA) where: Base-Base interactions energy: -144.377 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.422 local terms energy: -75.651863 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -15.924 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: 2 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -231.690773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.690773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828143 (E_RNA) where: Base-Base interactions energy: -154.399 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.644 local terms energy: -76.784921 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -195.624208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.624208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.654068 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.280 local terms energy: -76.835833 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -10.119 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: 8 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -209.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434463 (E_RNA) where: Base-Base interactions energy: -139.777 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.143 local terms energy: -69.515052 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -14.175 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: 260 Temperature: 1.157143 Total energy: -173.357250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.357250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.160749 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.062 local terms energy: -52.859671 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -163.993704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.993704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.684952 (E_RNA) where: Base-Base interactions energy: -104.863 where: short stacking energy: -28.823 Base-Backbone interact. energy: -1.002 local terms energy: -59.819548 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -112.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.347871 (E_RNA) where: Base-Base interactions energy: -76.555 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.040 local terms energy: -42.752922 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -130.350606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.350606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.601073 (E_RNA) where: Base-Base interactions energy: -77.076 where: short stacking energy: -37.109 Base-Backbone interact. energy: -0.370 local terms energy: -58.155256 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -231.930128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.930128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.118224 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.211 local terms energy: -83.052792 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -218.322305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.322305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.246850 (E_RNA) where: Base-Base interactions energy: -143.506 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.469 local terms energy: -75.272285 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.925 (S_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: 261 Temperature: 1.028571 Total energy: -200.647740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.647740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950019 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -45.638 Base-Backbone interact. energy: -0.082 local terms energy: -71.157482 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -191.009179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.009179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089061 (E_RNA) where: Base-Base interactions energy: -126.217 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.468 local terms energy: -64.403660 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -215.798732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.798732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366187 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.249 local terms energy: -76.015821 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -166.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.662326 (E_RNA) where: Base-Base interactions energy: -95.807 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.618 local terms energy: -72.237218 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -110.631008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955206 (E_RNA) where: Base-Base interactions energy: -60.626 where: short stacking energy: -22.899 Base-Backbone interact. energy: 0.115 local terms energy: -55.443669 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -1.919 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -145.122097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.122097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.664969 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -32.282 Base-Backbone interact. energy: -0.260 local terms energy: -71.227953 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -230.820150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.820150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.058118 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.107 local terms energy: -80.872943 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -213.049362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.049362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.652898 (E_RNA) where: Base-Base interactions energy: -130.592 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.509 local terms energy: -82.551686 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -193.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989257 (E_RNA) where: Base-Base interactions energy: -134.419 where: short stacking energy: -52.533 Base-Backbone interact. energy: -0.576 local terms energy: -59.316489 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -188.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.109271 (E_RNA) where: Base-Base interactions energy: -123.362 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.128 local terms energy: -66.719486 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -214.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991935 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -62.569 Base-Backbone interact. energy: 2.872 local terms energy: -68.366783 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -15.868 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -173.065121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.065121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.643522 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.889 local terms energy: -56.263430 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.578 (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: 262 Temperature: 1.285714 Total energy: -134.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.899417 (E_RNA) where: Base-Base interactions energy: -95.112 where: short stacking energy: -37.215 Base-Backbone interact. energy: 0.970 local terms energy: -45.757284 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -133.763087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.763087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.052314 (E_RNA) where: Base-Base interactions energy: -91.662 where: short stacking energy: -33.233 Base-Backbone interact. energy: 1.461 local terms energy: -50.318841 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -219.740145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.740145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.761610 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -63.496 Base-Backbone interact. energy: -1.047 local terms energy: -69.175313 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -15.004 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: 7 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -196.752218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.752218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323863 (E_RNA) where: Base-Base interactions energy: -125.288 where: short stacking energy: -43.914 Base-Backbone interact. energy: -0.416 local terms energy: -73.366624 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -211.823887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.823887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.042920 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.473 local terms energy: -78.854509 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -207.943027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.520505 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.396 local terms energy: -74.150199 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -178.277852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.277852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.705370 (E_RNA) where: Base-Base interactions energy: -112.160 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.218 local terms energy: -66.326982 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -163.008656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.482454 (E_RNA) where: Base-Base interactions energy: -100.156 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.693 local terms energy: -64.633383 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 2.474 (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: 5 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -161.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.089494 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.999 local terms energy: -56.760972 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -141.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.064114 (E_RNA) where: Base-Base interactions energy: -92.914 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.160 local terms energy: -50.990529 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -223.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452043 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -65.498 Base-Backbone interact. energy: 0.716 local terms energy: -72.947379 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -15.256 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -200.509300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.509300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.482855 (E_RNA) where: Base-Base interactions energy: -134.673 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.647 local terms energy: -66.162405 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -223.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.927257 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.422 local terms energy: -78.473217 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -203.501126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.758243 (E_RNA) where: Base-Base interactions energy: -129.114 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.324 local terms energy: -74.320183 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -177.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.110366 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.630 local terms energy: -64.530706 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -181.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519250 (E_RNA) where: Base-Base interactions energy: -130.227 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.350 local terms energy: -50.942635 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -164.677163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.677163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530563 (E_RNA) where: Base-Base interactions energy: -111.044 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.160 local terms energy: -57.332486 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -161.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.748376 (E_RNA) where: Base-Base interactions energy: -111.930 where: short stacking energy: -40.443 Base-Backbone interact. energy: -0.246 local terms energy: -50.572608 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -4.329 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -8.586 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -233.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.569401 (E_RNA) where: Base-Base interactions energy: -155.190 where: short stacking energy: -71.241 Base-Backbone interact. energy: 0.345 local terms energy: -79.724840 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -223.675791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.675791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.101998 (E_RNA) where: Base-Base interactions energy: -143.355 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.698 local terms energy: -80.048611 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -192.319596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.319596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.990122 (E_RNA) where: Base-Base interactions energy: -132.711 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.369 local terms energy: -61.374351 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -203.821086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.372611 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.151 local terms energy: -72.959917 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -164.072624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.072624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.902816 (E_RNA) where: Base-Base interactions energy: -108.823 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.542 local terms energy: -55.537179 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -5.989 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -173.813663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.813663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.983465 (E_RNA) where: Base-Base interactions energy: -113.256 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.355 local terms energy: -63.907325 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -198.157197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874507 (E_RNA) where: Base-Base interactions energy: -127.160 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.506 local terms energy: -71.208974 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -174.645144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.223840 (E_RNA) where: Base-Base interactions energy: -111.123 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.468 local terms energy: -63.748139 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -216.892927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.892927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.887449 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.279 local terms energy: -76.406110 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -219.211753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.211753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.513886 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.645 local terms energy: -75.987887 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -209.967862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.967862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.503673 (E_RNA) where: Base-Base interactions energy: -147.090 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.447 local terms energy: -63.968648 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -193.160463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.160463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.593140 (E_RNA) where: Base-Base interactions energy: -135.580 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.336 local terms energy: -58.677311 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -9.965 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -182.502224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.502224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.080729 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.214 local terms energy: -71.650088 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -154.564184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.564184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.304809 (E_RNA) where: Base-Base interactions energy: -102.242 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.506 local terms energy: -55.556203 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -190.877489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.877489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.178248 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.320 local terms energy: -70.248035 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -171.498495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.498495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.367167 (E_RNA) where: Base-Base interactions energy: -103.965 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.539 local terms energy: -68.862934 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -227.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104979 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.469 local terms energy: -81.512995 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -214.856615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.856615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.489304 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.099 local terms energy: -67.403190 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -211.695683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.765265 (E_RNA) where: Base-Base interactions energy: -144.234 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.668 local terms energy: -67.658752 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.070 (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: 1 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -181.112230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.112230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.699689 (E_RNA) where: Base-Base interactions energy: -116.669 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.216 local terms energy: -68.815067 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -15.804 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -193.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.823212 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.104 local terms energy: -69.865186 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -175.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.030702 (E_RNA) where: Base-Base interactions energy: -123.071 where: short stacking energy: -42.588 Base-Backbone interact. energy: 0.335 local terms energy: -56.209891 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -152.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.882612 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.361 local terms energy: -60.106544 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -177.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.799814 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.505 local terms energy: -60.994092 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 1.262 (S_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: 268 Temperature: 0.900000 Total energy: -216.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.763007 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.309 local terms energy: -75.057930 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -216.740192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.740192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.821066 (E_RNA) where: Base-Base interactions energy: -141.523 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.316 local terms energy: -74.981934 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -219.605086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.605086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.664360 (E_RNA) where: Base-Base interactions energy: -149.325 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.272 local terms energy: -72.346469 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -185.917532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.917532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.700031 (E_RNA) where: Base-Base interactions energy: -117.345 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.214 local terms energy: -73.141662 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -193.417902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.417902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.838882 (E_RNA) where: Base-Base interactions energy: -127.275 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.245 local terms energy: -67.250360 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -173.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.301704 (E_RNA) where: Base-Base interactions energy: -109.658 where: short stacking energy: -33.360 Base-Backbone interact. energy: 0.608 local terms energy: -69.551262 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -174.510063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.510063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960720 (E_RNA) where: Base-Base interactions energy: -120.946 where: short stacking energy: -48.698 Base-Backbone interact. energy: -0.501 local terms energy: -53.513705 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -13.433 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -141.802963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.000161 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.074 local terms energy: -54.995285 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -234.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.810046 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -63.763 Base-Backbone interact. energy: -0.564 local terms energy: -83.769438 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -21.438 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: 2 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -222.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.382916 (E_RNA) where: Base-Base interactions energy: -145.936 where: short stacking energy: -62.946 Base-Backbone interact. energy: -0.430 local terms energy: -77.261513 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -207.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.407212 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.249 local terms energy: -70.464992 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -182.126735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.126735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.773818 (E_RNA) where: Base-Base interactions energy: -121.949 where: short stacking energy: -53.049 Base-Backbone interact. energy: -0.642 local terms energy: -63.182931 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 3.647 (S_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: 269 Temperature: 1.157143 Total energy: -203.440776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.440776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.510428 (E_RNA) where: Base-Base interactions energy: -137.544 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.177 local terms energy: -66.732475 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -195.933845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.933845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.606683 (E_RNA) where: Base-Base interactions energy: -125.350 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.575 local terms energy: -70.680994 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -165.380833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.380833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.465441 (E_RNA) where: Base-Base interactions energy: -104.193 where: short stacking energy: -40.172 Base-Backbone interact. energy: -0.653 local terms energy: -61.620060 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -124.535599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.535599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.904737 (E_RNA) where: Base-Base interactions energy: -87.423 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.216 local terms energy: -53.266115 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 16.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -225.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079761 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -59.568 Base-Backbone interact. energy: -0.380 local terms energy: -79.919748 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -223.171375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.171375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280867 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.350 local terms energy: -74.559376 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -220.839531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.886211 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -63.367 Base-Backbone interact. energy: -0.496 local terms energy: -71.657361 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -14.538 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: 270 Temperature: 1.092857 Total energy: -183.055533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.887868 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.325 local terms energy: -79.160404 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -193.349332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.366201 (E_RNA) where: Base-Base interactions energy: -133.014 where: short stacking energy: -50.437 Base-Backbone interact. energy: -0.248 local terms energy: -61.103611 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -189.157627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.157627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.234584 (E_RNA) where: Base-Base interactions energy: -123.354 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.256 local terms energy: -66.624407 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -166.765723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.765723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.590055 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.515 local terms energy: -55.388718 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -6.739 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -120.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.873611 (E_RNA) where: Base-Base interactions energy: -71.110 where: short stacking energy: -23.202 Base-Backbone interact. energy: -1.206 local terms energy: -54.557785 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -221.328509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.755326 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.234 local terms energy: -73.508519 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -221.785915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.991555 (E_RNA) where: Base-Base interactions energy: -146.228 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.521 local terms energy: -75.242711 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -203.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435833 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.278 local terms energy: -69.405124 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -192.623018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.623018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.614355 (E_RNA) where: Base-Base interactions energy: -126.296 where: short stacking energy: -46.974 Base-Backbone interact. energy: -0.544 local terms energy: -66.774917 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -176.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.375737 (E_RNA) where: Base-Base interactions energy: -112.840 where: short stacking energy: -42.267 Base-Backbone interact. energy: 0.146 local terms energy: -67.681733 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -165.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.700321 (E_RNA) where: Base-Base interactions energy: -108.221 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.383 local terms energy: -60.096692 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -185.524974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.524974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.977553 (E_RNA) where: Base-Base interactions energy: -127.499 where: short stacking energy: -46.261 Base-Backbone interact. energy: 2.663 local terms energy: -62.922102 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -123.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.866807 (E_RNA) where: Base-Base interactions energy: -81.630 where: short stacking energy: -27.029 Base-Backbone interact. energy: 0.234 local terms energy: -54.691253 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -226.895624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.895624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.926828 (E_RNA) where: Base-Base interactions energy: -148.511 where: short stacking energy: -59.525 Base-Backbone interact. energy: 0.635 local terms energy: -79.389677 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -216.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.932406 (E_RNA) where: Base-Base interactions energy: -144.967 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.178 local terms energy: -71.787290 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -223.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.298341 (E_RNA) where: Base-Base interactions energy: -149.374 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.249 local terms energy: -75.722055 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -194.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459543 (E_RNA) where: Base-Base interactions energy: -129.703 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.519 local terms energy: -64.978735 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -173.639174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.639174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.036431 (E_RNA) where: Base-Base interactions energy: -112.914 where: short stacking energy: -41.717 Base-Backbone interact. energy: -0.224 local terms energy: -61.898619 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -170.838842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.838842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.815397 (E_RNA) where: Base-Base interactions energy: -110.154 where: short stacking energy: -39.989 Base-Backbone interact. energy: -0.535 local terms energy: -62.126686 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -10.681 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 1.977 (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: 6 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -178.699498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.699498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.027054 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.097 local terms energy: -56.801906 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.113619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.113619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.483216 (E_RNA) where: Base-Base interactions energy: -72.883 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.895 local terms energy: -53.294431 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -229.181359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.181359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352615 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.380 local terms energy: -78.913435 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -223.270060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.270060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.662794 (E_RNA) where: Base-Base interactions energy: -144.431 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.148 local terms energy: -79.083517 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -14.645 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: 8 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -230.882978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.882978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.094220 (E_RNA) where: Base-Base interactions energy: -149.554 where: short stacking energy: -69.812 Base-Backbone interact. energy: -0.230 local terms energy: -81.783286 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -205.031151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.031151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961764 (E_RNA) where: Base-Base interactions energy: -131.170 where: short stacking energy: -52.943 Base-Backbone interact. energy: 0.359 local terms energy: -75.151009 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -160.938808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.938808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.969375 (E_RNA) where: Base-Base interactions energy: -102.961 where: short stacking energy: -41.126 Base-Backbone interact. energy: 0.235 local terms energy: -63.962842 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -195.054019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.054019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.277404 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.161 local terms energy: -67.579740 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -13.177 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -146.908077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.908077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.434102 (E_RNA) where: Base-Base interactions energy: -96.633 where: short stacking energy: -31.922 Base-Backbone interact. energy: 0.316 local terms energy: -55.117033 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -139.876435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.876435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.827135 (E_RNA) where: Base-Base interactions energy: -86.815 where: short stacking energy: -31.073 Base-Backbone interact. energy: -0.336 local terms energy: -56.405723 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -236.274633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.274633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.303073 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.423 local terms energy: -82.406944 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -16.184 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: 2 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -219.327916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.327916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.497248 (E_RNA) where: Base-Base interactions energy: -152.176 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.226 local terms energy: -67.606124 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -211.574704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.865394 (E_RNA) where: Base-Base interactions energy: -137.538 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.511 local terms energy: -73.816745 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -229.833664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.833664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.371707 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.170 local terms energy: -79.971801 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -190.571590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.571590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.129558 (E_RNA) where: Base-Base interactions energy: -125.155 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.327 local terms energy: -65.647298 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -174.233533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.233533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048215 (E_RNA) where: Base-Base interactions energy: -106.423 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.518 local terms energy: -70.107130 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.096 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -148.797162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.797162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582880 (E_RNA) where: Base-Base interactions energy: -98.281 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.351 local terms energy: -52.132441 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -132.374714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.374714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.111850 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.021 local terms energy: -49.513051 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -241.424203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.424203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.578883 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -69.739 Base-Backbone interact. energy: 0.028 local terms energy: -81.244067 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -221.665832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.665832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.831418 (E_RNA) where: Base-Base interactions energy: -140.482 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.313 local terms energy: -81.036514 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -222.663355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.663355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537556 (E_RNA) where: Base-Base interactions energy: -148.300 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.361 local terms energy: -76.652089 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -202.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.553482 (E_RNA) where: Base-Base interactions energy: -137.289 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.248 local terms energy: -65.015854 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -15.402 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -216.035729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.182761 (E_RNA) where: Base-Base interactions energy: -141.741 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.121 local terms energy: -75.211019 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -159.699283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.699283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.945253 (E_RNA) where: Base-Base interactions energy: -101.235 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.325 local terms energy: -60.558935 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -172.662030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.100564 (E_RNA) where: Base-Base interactions energy: -107.531 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.750 local terms energy: -65.819701 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -125.415175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.415175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.008839 (E_RNA) where: Base-Base interactions energy: -91.007 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.270 local terms energy: -40.731956 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: 0.967 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -229.443848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.482890 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.397 local terms energy: -78.305006 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -213.757324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.757324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.826630 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.582 local terms energy: -75.143570 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -209.530035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.530035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.874877 (E_RNA) where: Base-Base interactions energy: -140.344 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.018 local terms energy: -69.513020 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -209.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.594797 (E_RNA) where: Base-Base interactions energy: -137.389 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.394 local terms energy: -74.033800 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -208.558621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.558621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798104 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.031 local terms energy: -69.960151 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -167.842772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.842772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.712831 (E_RNA) where: Base-Base interactions energy: -109.389 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.389 local terms energy: -59.935023 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 1.870 (S_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: 276 Temperature: 1.285714 Total energy: -160.690465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.690465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.317114 (E_RNA) where: Base-Base interactions energy: -109.256 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.320 local terms energy: -57.741632 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -167.850589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.850589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.092727 (E_RNA) where: Base-Base interactions energy: -111.128 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.501 local terms energy: -58.463637 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 2.242 (S_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: 277 Temperature: 0.900000 Total energy: -230.412545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.412545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.446252 (E_RNA) where: Base-Base interactions energy: -155.794 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.212 local terms energy: -74.440231 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -224.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584691 (E_RNA) where: Base-Base interactions energy: -151.695 where: short stacking energy: -62.178 Base-Backbone interact. energy: 1.599 local terms energy: -75.220267 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -213.656822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.022568 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.182 local terms energy: -71.113529 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -213.291573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.291573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714024 (E_RNA) where: Base-Base interactions energy: -149.717 where: short stacking energy: -68.264 Base-Backbone interact. energy: -0.123 local terms energy: -69.046613 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -208.034961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.034961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.492935 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -61.435 Base-Backbone interact. energy: 0.883 local terms energy: -67.504092 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -16.602 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -150.544397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.623136 (E_RNA) where: Base-Base interactions energy: -94.746 where: short stacking energy: -41.826 Base-Backbone interact. energy: -1.120 local terms energy: -61.757293 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 7.079 (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: 4 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -168.107080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.107080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.046281 (E_RNA) where: Base-Base interactions energy: -111.304 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.323 local terms energy: -59.960949 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -162.729925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.729925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.347418 (E_RNA) where: Base-Base interactions energy: -103.107 where: short stacking energy: -34.901 Base-Backbone interact. energy: 0.868 local terms energy: -62.108076 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -229.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.590011 (E_RNA) where: Base-Base interactions energy: -152.737 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.162 local terms energy: -77.933844 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -226.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172069 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.278 local terms energy: -84.290474 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -208.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449775 (E_RNA) where: Base-Base interactions energy: -134.534 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.127 local terms energy: -73.788342 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -207.650085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.650085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.430150 (E_RNA) where: Base-Base interactions energy: -147.206 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.104 local terms energy: -61.509695 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.780 (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: 2 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -230.655534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.718786 (E_RNA) where: Base-Base interactions energy: -156.027 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.051 local terms energy: -76.376573 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -163.445554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.445554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.967657 (E_RNA) where: Base-Base interactions energy: -114.505 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.727 local terms energy: -50.736550 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -164.378620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.378620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.137940 (E_RNA) where: Base-Base interactions energy: -111.374 where: short stacking energy: -40.917 Base-Backbone interact. energy: -1.136 local terms energy: -55.774895 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -158.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.250532 (E_RNA) where: Base-Base interactions energy: -108.746 where: short stacking energy: -25.548 Base-Backbone interact. energy: 1.632 local terms energy: -53.323104 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -4.746 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -233.854984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.041143 (E_RNA) where: Base-Base interactions energy: -161.450 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.093 local terms energy: -74.103157 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -233.866211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.138437 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.356 local terms energy: -83.117783 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -208.863170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.863170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.220477 (E_RNA) where: Base-Base interactions energy: -136.274 where: short stacking energy: -54.111 Base-Backbone interact. energy: -0.741 local terms energy: -72.221312 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -220.985851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.985851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.378753 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.408 local terms energy: -66.626909 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -216.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.114824 (E_RNA) where: Base-Base interactions energy: -147.564 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.136 local terms energy: -70.555679 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -161.830682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.022706 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -44.517 Base-Backbone interact. energy: -1.193 local terms energy: -53.531296 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -154.591547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.300627 (E_RNA) where: Base-Base interactions energy: -111.839 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.411 local terms energy: -46.050807 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 3.709 (S_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: 279 Temperature: 1.350000 Total energy: -153.890568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.890568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.880829 (E_RNA) where: Base-Base interactions energy: -99.030 where: short stacking energy: -32.049 Base-Backbone interact. energy: 0.051 local terms energy: -57.902274 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -226.373633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.620269 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.432 local terms energy: -80.910523 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -235.360692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.360692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.701704 (E_RNA) where: Base-Base interactions energy: -152.579 where: short stacking energy: -66.004 Base-Backbone interact. energy: -0.118 local terms energy: -83.808605 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.341 (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: 5 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -208.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332766 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -59.192 Base-Backbone interact. energy: -0.498 local terms energy: -74.618029 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -218.950077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.950077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234312 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -63.022 Base-Backbone interact. energy: 0.142 local terms energy: -71.684718 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -198.861433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.861433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.018800 (E_RNA) where: Base-Base interactions energy: -128.834 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.190 local terms energy: -72.067451 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -182.796189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.796189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.469968 (E_RNA) where: Base-Base interactions energy: -125.117 where: short stacking energy: -38.131 Base-Backbone interact. energy: -1.579 local terms energy: -59.923067 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -146.984215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.984215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.304648 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -28.199 Base-Backbone interact. energy: 3.218 local terms energy: -47.812492 where: bonds (distance) C4'-P energy: -6.092 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 1.320 (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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -154.791783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.791783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.502199 (E_RNA) where: Base-Base interactions energy: -104.955 where: short stacking energy: -36.558 Base-Backbone interact. energy: 1.477 local terms energy: -56.024034 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -7.852 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 4.710 (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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -240.052305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.052305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238168 (E_RNA) where: Base-Base interactions energy: -154.585 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.278 local terms energy: -85.375156 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -227.682334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.682334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.435459 (E_RNA) where: Base-Base interactions energy: -150.071 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.026 local terms energy: -78.338549 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -209.896655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.453020 (E_RNA) where: Base-Base interactions energy: -136.453 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.638 local terms energy: -77.054447 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -216.553217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.776510 (E_RNA) where: Base-Base interactions energy: -146.550 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.426 local terms energy: -69.800946 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -198.400335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.400335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.523297 (E_RNA) where: Base-Base interactions energy: -138.698 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.067 local terms energy: -65.998289 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -180.454631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.454631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.962846 (E_RNA) where: Base-Base interactions energy: -113.170 where: short stacking energy: -41.854 Base-Backbone interact. energy: -1.375 local terms energy: -67.417073 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -159.005637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.382762 (E_RNA) where: Base-Base interactions energy: -102.270 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.019 local terms energy: -63.094063 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -149.350246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.335441 (E_RNA) where: Base-Base interactions energy: -93.042 where: short stacking energy: -24.743 Base-Backbone interact. energy: -0.446 local terms energy: -58.847463 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -237.720378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.720378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.248024 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.116 local terms energy: -81.556316 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -233.609298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.609298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.164215 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.108 local terms energy: -77.794781 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -230.628059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.628059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.745845 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.558 local terms energy: -81.916125 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -198.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.945811 (E_RNA) where: Base-Base interactions energy: -136.184 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.765 local terms energy: -62.241562 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -206.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.619889 (E_RNA) where: Base-Base interactions energy: -141.903 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.301 local terms energy: -71.363604 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -185.000124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.348455 (E_RNA) where: Base-Base interactions energy: -121.715 where: short stacking energy: -42.457 Base-Backbone interact. energy: -1.562 local terms energy: -62.081657 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -157.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861797 (E_RNA) where: Base-Base interactions energy: -99.337 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.317 local terms energy: -61.885672 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -157.390094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.390094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.694604 (E_RNA) where: Base-Base interactions energy: -103.152 where: short stacking energy: -37.139 Base-Backbone interact. energy: 0.094 local terms energy: -57.636657 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 3.305 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -231.807536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.807536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.855467 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -69.812 Base-Backbone interact. energy: 0.293 local terms energy: -75.460570 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -221.387835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.666158 (E_RNA) where: Base-Base interactions energy: -143.508 where: short stacking energy: -60.028 Base-Backbone interact. energy: -0.690 local terms energy: -78.543360 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -208.559879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.769957 (E_RNA) where: Base-Base interactions energy: -136.133 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.051 local terms energy: -72.585977 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -210.769673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.769673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.835599 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.052 local terms energy: -66.797488 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -198.480076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.480076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.902353 (E_RNA) where: Base-Base interactions energy: -124.776 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.670 local terms energy: -73.456371 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -165.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.553856 (E_RNA) where: Base-Base interactions energy: -112.329 where: short stacking energy: -36.760 Base-Backbone interact. energy: 0.465 local terms energy: -57.866197 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -185.447467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.447467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.898495 (E_RNA) where: Base-Base interactions energy: -123.986 where: short stacking energy: -46.220 Base-Backbone interact. energy: -1.263 local terms energy: -62.164526 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -151.808361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.925623 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -43.998 Base-Backbone interact. energy: -0.562 local terms energy: -48.096862 where: bonds (distance) C4'-P energy: -5.682 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -227.473759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.473759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593020 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.489 local terms energy: -79.127546 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -231.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161955 (E_RNA) where: Base-Base interactions energy: -153.516 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.873 local terms energy: -76.773205 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -229.454266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.454266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.821144 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.232 local terms energy: -78.480499 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -201.003650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074729 (E_RNA) where: Base-Base interactions energy: -135.559 where: short stacking energy: -54.412 Base-Backbone interact. energy: 1.969 local terms energy: -67.484626 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -179.800296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.800296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.816451 (E_RNA) where: Base-Base interactions energy: -117.435 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.172 local terms energy: -67.209215 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -186.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547478 (E_RNA) where: Base-Base interactions energy: -126.253 where: short stacking energy: -50.953 Base-Backbone interact. energy: 0.347 local terms energy: -62.097911 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -178.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.404123 (E_RNA) where: Base-Base interactions energy: -123.402 where: short stacking energy: -43.233 Base-Backbone interact. energy: 0.271 local terms energy: -58.925135 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -166.174969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.174969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.786889 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -47.178 Base-Backbone interact. energy: -0.318 local terms energy: -52.977386 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -225.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.554666 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.406 local terms energy: -78.940356 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -231.129264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.129264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772908 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.491 local terms energy: -74.619292 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -218.944813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.944813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.395336 (E_RNA) where: Base-Base interactions energy: -137.363 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.245 local terms energy: -81.787348 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -14.753 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: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -234.208551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.208551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.243652 (E_RNA) where: Base-Base interactions energy: -145.919 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.370 local terms energy: -87.954346 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -180.024230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.024230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.734933 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.085 local terms energy: -53.520230 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -198.927117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.927117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.098779 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -45.604 Base-Backbone interact. energy: -1.140 local terms energy: -66.096974 where: bonds (distance) C4'-P energy: -7.620 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -173.949363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.949363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.379415 (E_RNA) where: Base-Base interactions energy: -110.083 where: short stacking energy: -47.111 Base-Backbone interact. energy: -1.252 local terms energy: -65.443741 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -143.058905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.058905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.745418 (E_RNA) where: Base-Base interactions energy: -89.858 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.393 local terms energy: -61.759839 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -233.163444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.503926 (E_RNA) where: Base-Base interactions energy: -152.149 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.097 local terms energy: -83.296741 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -230.392569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.392569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.640965 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.296 local terms energy: -80.406405 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -231.284654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.284654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.507963 (E_RNA) where: Base-Base interactions energy: -147.992 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.354 local terms energy: -85.623912 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -210.917890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.917890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071192 (E_RNA) where: Base-Base interactions energy: -145.176 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.540 local terms energy: -66.613219 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -208.701895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.313653 (E_RNA) where: Base-Base interactions energy: -134.684 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.663 local terms energy: -76.276057 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -166.828280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.828280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718460 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -48.345 Base-Backbone interact. energy: -0.133 local terms energy: -65.486244 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 6.890 (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: 286 Temperature: 1.285714 Total energy: -169.885184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.885184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.253688 (E_RNA) where: Base-Base interactions energy: -114.077 where: short stacking energy: -38.835 Base-Backbone interact. energy: -1.008 local terms energy: -61.169078 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -137.204426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.204426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.602362 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -38.285 Base-Backbone interact. energy: 1.005 local terms energy: -44.380685 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -5.748 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -6.923 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -237.823354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.823354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.921869 (E_RNA) where: Base-Base interactions energy: -155.333 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.072 local terms energy: -83.486571 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -244.271309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.525799 (E_RNA) where: Base-Base interactions energy: -160.883 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.228 local terms energy: -85.503370 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -229.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.240433 (E_RNA) where: Base-Base interactions energy: -143.572 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.440 local terms energy: -85.228410 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -202.077828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.077828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.419147 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.786 local terms energy: -71.129900 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -194.751945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.751945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.401804 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -47.840 Base-Backbone interact. energy: -0.186 local terms energy: -73.520609 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -159.678849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.678849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.176236 (E_RNA) where: Base-Base interactions energy: -104.251 where: short stacking energy: -32.153 Base-Backbone interact. energy: -1.451 local terms energy: -56.990505 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -150.100326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.100326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.220368 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.044 local terms energy: -52.413019 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 8.120 (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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -129.147322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.147322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.599605 (E_RNA) where: Base-Base interactions energy: -89.924 where: short stacking energy: -19.880 Base-Backbone interact. energy: -0.318 local terms energy: -42.369106 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -253.503330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.503330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.873663 (E_RNA) where: Base-Base interactions energy: -168.858 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.143 local terms energy: -85.758665 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -232.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.744302 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.092 local terms energy: -86.991570 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -220.946467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.946467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.190211 (E_RNA) where: Base-Base interactions energy: -140.484 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.679 local terms energy: -80.094045 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -192.274569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.274569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.977734 (E_RNA) where: Base-Base interactions energy: -125.143 where: short stacking energy: -48.028 Base-Backbone interact. energy: -0.620 local terms energy: -68.670486 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.703 (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: 7 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -175.982479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.982479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520128 (E_RNA) where: Base-Base interactions energy: -116.181 where: short stacking energy: -39.548 Base-Backbone interact. energy: -1.900 local terms energy: -58.721827 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -186.318861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.318861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.723898 (E_RNA) where: Base-Base interactions energy: -118.528 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.354 local terms energy: -70.166795 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -142.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.455155 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -34.003 Base-Backbone interact. energy: 1.069 local terms energy: -49.558925 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -8.924 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -130.920530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.920530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460210 (E_RNA) where: Base-Base interactions energy: -82.519 where: short stacking energy: -34.313 Base-Backbone interact. energy: 0.179 local terms energy: -59.350283 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -240.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.324966 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.184 local terms energy: -81.273281 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -227.106431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.106431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455784 (E_RNA) where: Base-Base interactions energy: -147.697 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.097 local terms energy: -79.972124 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -195.655952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.675163 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.982 local terms energy: -69.219815 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -200.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.414510 (E_RNA) where: Base-Base interactions energy: -147.765 where: short stacking energy: -60.392 Base-Backbone interact. energy: -0.838 local terms energy: -52.799482 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -182.348490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.348490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.009157 (E_RNA) where: Base-Base interactions energy: -128.320 where: short stacking energy: -53.330 Base-Backbone interact. energy: 3.254 local terms energy: -58.973700 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -149.586787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.586787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.550150 (E_RNA) where: Base-Base interactions energy: -102.476 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.640 local terms energy: -50.892011 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -0.681 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -151.604626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.604626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.228066 (E_RNA) where: Base-Base interactions energy: -92.422 where: short stacking energy: -29.479 Base-Backbone interact. energy: -0.483 local terms energy: -64.650285 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -147.709753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.709753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.479516 (E_RNA) where: Base-Base interactions energy: -85.370 where: short stacking energy: -38.233 Base-Backbone interact. energy: 0.070 local terms energy: -70.179868 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 7.770 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -246.347745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.347745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.598480 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.717 local terms energy: -89.353532 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -225.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.014262 (E_RNA) where: Base-Base interactions energy: -148.834 where: short stacking energy: -63.284 Base-Backbone interact. energy: -0.208 local terms energy: -78.723543 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -208.438709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.438709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.614860 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -55.073 Base-Backbone interact. energy: -0.677 local terms energy: -72.410153 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -203.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.791096 (E_RNA) where: Base-Base interactions energy: -133.967 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.448 local terms energy: -70.375751 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -187.780000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.780000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.913313 (E_RNA) where: Base-Base interactions energy: -128.314 where: short stacking energy: -49.679 Base-Backbone interact. energy: 4.596 local terms energy: -66.975900 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -163.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.712286 (E_RNA) where: Base-Base interactions energy: -110.334 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.073 local terms energy: -57.809922 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -129.699551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.191528 (E_RNA) where: Base-Base interactions energy: -82.841 where: short stacking energy: -33.755 Base-Backbone interact. energy: -0.166 local terms energy: -58.184584 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 11.492 (S_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: 290 Temperature: 1.350000 Total energy: -174.309511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.309511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.878076 (E_RNA) where: Base-Base interactions energy: -121.612 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.403 local terms energy: -53.482558 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -4.440 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -247.656312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.656312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.925167 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.165 local terms energy: -92.170024 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -229.652675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055573 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.094 local terms energy: -80.794242 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -207.369817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.369817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.845413 (E_RNA) where: Base-Base interactions energy: -139.976 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.609 local terms energy: -68.365655 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -195.615611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.615611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.156381 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.994 local terms energy: -63.772184 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -178.643875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.643875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.946630 (E_RNA) where: Base-Base interactions energy: -115.690 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.579 local terms energy: -63.564337 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -165.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.207890 (E_RNA) where: Base-Base interactions energy: -102.143 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.403 local terms energy: -68.814482 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -126.394132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.394132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.527659 (E_RNA) where: Base-Base interactions energy: -81.203 where: short stacking energy: -34.980 Base-Backbone interact. energy: -1.420 local terms energy: -50.905053 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -5.259 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 7.134 (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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -172.396476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.396476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.794184 (E_RNA) where: Base-Base interactions energy: -128.904 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.374 local terms energy: -44.136020 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -5.598 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -3.152 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -250.759112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.759112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.900791 (E_RNA) where: Base-Base interactions energy: -164.179 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.217 local terms energy: -87.153468 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -216.724788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.724788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795417 (E_RNA) where: Base-Base interactions energy: -148.665 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.083 local terms energy: -68.232517 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -209.578194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.578194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.782306 (E_RNA) where: Base-Base interactions energy: -141.865 where: short stacking energy: -60.612 Base-Backbone interact. energy: 0.190 local terms energy: -70.656168 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -203.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.574300 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.398 local terms energy: -73.682101 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -187.184751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.184751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.513978 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -38.727 Base-Backbone interact. energy: -1.017 local terms energy: -64.106261 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -10.102 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -170.588816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.588816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.611580 (E_RNA) where: Base-Base interactions energy: -115.848 where: short stacking energy: -39.013 Base-Backbone interact. energy: 0.056 local terms energy: -57.819428 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -184.585013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.585013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.825774 (E_RNA) where: Base-Base interactions energy: -129.407 where: short stacking energy: -52.745 Base-Backbone interact. energy: 0.176 local terms energy: -55.594080 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -9.992 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -154.036388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.036388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045543 (E_RNA) where: Base-Base interactions energy: -106.674 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.326 local terms energy: -53.045557 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -249.728465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.728465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970404 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -72.739 Base-Backbone interact. energy: -0.139 local terms energy: -87.837226 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -221.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.882781 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.226 local terms energy: -81.036569 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -13.646 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: 5 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -207.501181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711807 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.616 local terms energy: -66.953934 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -175.348017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.348017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.464901 (E_RNA) where: Base-Base interactions energy: -115.347 where: short stacking energy: -34.897 Base-Backbone interact. energy: -0.874 local terms energy: -62.239061 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -191.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.479764 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -35.478 Base-Backbone interact. energy: 0.981 local terms energy: -67.162648 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -169.256540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.256540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.343822 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.229 local terms energy: -54.968807 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -140.617612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.617612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.924025 (E_RNA) where: Base-Base interactions energy: -97.610 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.420 local terms energy: -51.893827 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -146.994400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.994400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.351193 (E_RNA) where: Base-Base interactions energy: -92.187 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.156 local terms energy: -59.008888 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -222.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.491457 (E_RNA) where: Base-Base interactions energy: -150.640 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.094 local terms energy: -71.757532 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -248.474105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.474105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.690852 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.175 local terms energy: -82.669939 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -213.945228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.945228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220318 (E_RNA) where: Base-Base interactions energy: -141.208 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.435 local terms energy: -73.145213 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -190.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.142937 (E_RNA) where: Base-Base interactions energy: -125.888 where: short stacking energy: -46.517 Base-Backbone interact. energy: -1.559 local terms energy: -63.712240 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -191.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.118586 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.677 local terms energy: -63.344077 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -163.273141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.273141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.772566 (E_RNA) where: Base-Base interactions energy: -115.915 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.464 local terms energy: -49.393715 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -149.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875569 (E_RNA) where: Base-Base interactions energy: -100.238 where: short stacking energy: -31.216 Base-Backbone interact. energy: 6.985 local terms energy: -57.621903 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -116.254186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.198503 (E_RNA) where: Base-Base interactions energy: -77.217 where: short stacking energy: -31.258 Base-Backbone interact. energy: -0.119 local terms energy: -48.862334 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -238.017616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.213816 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.113 local terms energy: -73.756851 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -247.629189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.629189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.909138 (E_RNA) where: Base-Base interactions energy: -162.496 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.210 local terms energy: -85.203055 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -217.007106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.007106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.077586 (E_RNA) where: Base-Base interactions energy: -144.112 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.441 local terms energy: -73.091912 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -207.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.363465 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.247 local terms energy: -68.093126 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -195.465939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.465939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.699867 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -47.639 Base-Backbone interact. energy: 0.891 local terms energy: -64.178893 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -164.218259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.218259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.270939 (E_RNA) where: Base-Base interactions energy: -109.775 where: short stacking energy: -37.212 Base-Backbone interact. energy: 1.927 local terms energy: -60.125980 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -164.603521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.603521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025062 (E_RNA) where: Base-Base interactions energy: -116.685 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.786 local terms energy: -51.238604 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -124.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203077 (E_RNA) where: Base-Base interactions energy: -82.719 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.184 local terms energy: -43.881355 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -2.432 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -252.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.594341 (E_RNA) where: Base-Base interactions energy: -166.928 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.115 local terms energy: -86.298955 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -228.865309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.865309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.003787 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.099 local terms energy: -81.620100 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -206.661720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.661720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793088 (E_RNA) where: Base-Base interactions energy: -142.770 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.042 local terms energy: -63.981241 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -215.988645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146402 (E_RNA) where: Base-Base interactions energy: -142.735 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.968 local terms energy: -73.092491 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -194.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331956 (E_RNA) where: Base-Base interactions energy: -131.973 where: short stacking energy: -46.742 Base-Backbone interact. energy: -1.523 local terms energy: -61.835934 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -168.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.095853 (E_RNA) where: Base-Base interactions energy: -113.436 where: short stacking energy: -43.210 Base-Backbone interact. energy: 0.560 local terms energy: -57.219651 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -129.165792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.165792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.191870 (E_RNA) where: Base-Base interactions energy: -82.454 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.354 local terms energy: -54.322569 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -175.302847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.302847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.749660 (E_RNA) where: Base-Base interactions energy: -111.585 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.814 local terms energy: -64.350509 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -244.940804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.940804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249365 (E_RNA) where: Base-Base interactions energy: -167.957 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.104 local terms energy: -81.410174 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -209.496714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.496714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.690475 (E_RNA) where: Base-Base interactions energy: -136.398 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.228 local terms energy: -74.094936 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -205.015033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.015033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.074932 (E_RNA) where: Base-Base interactions energy: -145.008 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.068 local terms energy: -61.135394 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -198.478687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.478687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955529 (E_RNA) where: Base-Base interactions energy: -124.213 where: short stacking energy: -48.671 Base-Backbone interact. energy: -0.691 local terms energy: -74.441773 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -194.562601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.562601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853785 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.145 local terms energy: -68.328960 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -157.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.780066 (E_RNA) where: Base-Base interactions energy: -101.509 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.289 local terms energy: -56.981897 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -128.767725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.767725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628970 (E_RNA) where: Base-Base interactions energy: -90.333 where: short stacking energy: -30.973 Base-Backbone interact. energy: -0.632 local terms energy: -48.663487 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -4.577 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -142.898123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.898123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.895736 (E_RNA) where: Base-Base interactions energy: -95.123 where: short stacking energy: -28.611 Base-Backbone interact. energy: -0.447 local terms energy: -51.422603 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -211.361438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646500 (E_RNA) where: Base-Base interactions energy: -142.395 where: short stacking energy: -55.376 Base-Backbone interact. energy: 0.303 local terms energy: -71.253038 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -10.022 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -246.195998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.353001 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.148 local terms energy: -87.767572 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -199.397151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.397151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.492838 (E_RNA) where: Base-Base interactions energy: -134.315 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.723 local terms energy: -65.275966 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -208.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.998169 (E_RNA) where: Base-Base interactions energy: -142.797 where: short stacking energy: -53.210 Base-Backbone interact. energy: -0.148 local terms energy: -69.139661 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -159.549726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.549726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.014534 (E_RNA) where: Base-Base interactions energy: -115.395 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.366 local terms energy: -46.027698 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -192.760543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.760543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.936820 (E_RNA) where: Base-Base interactions energy: -125.407 where: short stacking energy: -42.536 Base-Backbone interact. energy: -1.004 local terms energy: -66.526521 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -163.002340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.002340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837811 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -34.797 Base-Backbone interact. energy: -0.072 local terms energy: -64.155910 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -148.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.455659 (E_RNA) where: Base-Base interactions energy: -95.835 where: short stacking energy: -37.397 Base-Backbone interact. energy: -0.190 local terms energy: -56.430655 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 3.586 (S_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: 299 Temperature: 0.900000 Total energy: -216.136511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396813 (E_RNA) where: Base-Base interactions energy: -136.093 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.846 local terms energy: -79.531190 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -241.609373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.609373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.918855 (E_RNA) where: Base-Base interactions energy: -157.964 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.059 local terms energy: -86.159489 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -213.997674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.997674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156807 (E_RNA) where: Base-Base interactions energy: -149.071 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.830 local terms energy: -65.655846 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -164.647854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.647854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.973844 (E_RNA) where: Base-Base interactions energy: -102.949 where: short stacking energy: -32.211 Base-Backbone interact. energy: 1.236 local terms energy: -69.260515 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -202.979848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.979848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.767648 (E_RNA) where: Base-Base interactions energy: -145.658 where: short stacking energy: -60.942 Base-Backbone interact. energy: -0.154 local terms energy: -59.025671 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -172.634045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.634045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.028784 (E_RNA) where: Base-Base interactions energy: -111.685 where: short stacking energy: -34.044 Base-Backbone interact. energy: -0.599 local terms energy: -64.406745 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -173.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594512 (E_RNA) where: Base-Base interactions energy: -116.523 where: short stacking energy: -44.796 Base-Backbone interact. energy: -1.163 local terms energy: -55.980362 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -152.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.827282 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -39.394 Base-Backbone interact. energy: -1.514 local terms energy: -63.294092 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 3.901 (S_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: 300 Temperature: 0.900000 Total energy: -240.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.978295 (E_RNA) where: Base-Base interactions energy: -162.382 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.092 local terms energy: -80.495183 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -207.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.538302 (E_RNA) where: Base-Base interactions energy: -149.025 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.465 local terms energy: -59.648726 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.738 (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: 2 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -222.844947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.141809 (E_RNA) where: Base-Base interactions energy: -154.479 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.743 local terms energy: -69.829194 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -159.060112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.060112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.124283 (E_RNA) where: Base-Base interactions energy: -94.053 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.160 local terms energy: -71.692157 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -206.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.848180 (E_RNA) where: Base-Base interactions energy: -144.032 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.176 local terms energy: -62.664128 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -171.453824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.453824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.489243 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.395 local terms energy: -64.786935 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -154.675378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.675378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.963269 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.322 local terms energy: -69.363064 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -178.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.919581 (E_RNA) where: Base-Base interactions energy: -109.896 where: short stacking energy: -37.439 Base-Backbone interact. energy: -1.040 local terms energy: -67.984083 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -248.001768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.047776 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.077 local terms energy: -82.244958 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -230.296980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.296980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.827912 (E_RNA) where: Base-Base interactions energy: -156.683 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.734 local terms energy: -74.625996 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -203.354011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.354011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.481051 (E_RNA) where: Base-Base interactions energy: -128.198 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.920 local terms energy: -76.363636 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -205.632657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892868 (E_RNA) where: Base-Base interactions energy: -144.345 where: short stacking energy: -55.745 Base-Backbone interact. energy: -0.120 local terms energy: -61.900601 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -157.664152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.621568 (E_RNA) where: Base-Base interactions energy: -105.453 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.166 local terms energy: -63.283676 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -163.271166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.271166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.922934 (E_RNA) where: Base-Base interactions energy: -107.861 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.493 local terms energy: -60.742037 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -146.302189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.266233 (E_RNA) where: Base-Base interactions energy: -93.597 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.318 local terms energy: -57.461085 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -167.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.505495 (E_RNA) where: Base-Base interactions energy: -116.195 where: short stacking energy: -41.708 Base-Backbone interact. energy: -0.709 local terms energy: -54.820586 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -2.381 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 3.525 (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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -236.016154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.151741 (E_RNA) where: Base-Base interactions energy: -157.741 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.911 local terms energy: -78.401183 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -241.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550902 (E_RNA) where: Base-Base interactions energy: -164.489 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.248 local terms energy: -80.133410 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -192.354687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.354687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.753745 (E_RNA) where: Base-Base interactions energy: -123.471 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.792 local terms energy: -69.490029 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 1.399 (S_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: 302 Temperature: 1.092857 Total energy: -212.140026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.140026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.178579 (E_RNA) where: Base-Base interactions energy: -143.272 where: short stacking energy: -49.903 Base-Backbone interact. energy: -0.073 local terms energy: -70.143516 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -181.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.885433 (E_RNA) where: Base-Base interactions energy: -123.527 where: short stacking energy: -43.628 Base-Backbone interact. energy: -0.699 local terms energy: -59.658925 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -151.498248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.498248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.628531 (E_RNA) where: Base-Base interactions energy: -115.675 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.329 local terms energy: -43.830704 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -1.037 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -153.645144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.088677 (E_RNA) where: Base-Base interactions energy: -109.357 where: short stacking energy: -41.902 Base-Backbone interact. energy: 0.971 local terms energy: -49.702666 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -142.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.859387 (E_RNA) where: Base-Base interactions energy: -95.504 where: short stacking energy: -37.063 Base-Backbone interact. energy: 0.188 local terms energy: -54.543351 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 7.770 (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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -229.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421478 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.844 local terms energy: -74.723753 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -237.809074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.809074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.617828 (E_RNA) where: Base-Base interactions energy: -154.726 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.110 local terms energy: -88.032480 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -187.237772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.237772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.331492 (E_RNA) where: Base-Base interactions energy: -117.799 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.754 local terms energy: -69.778671 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -192.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.055752 (E_RNA) where: Base-Base interactions energy: -131.281 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.381 local terms energy: -61.393929 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -208.380218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.293973 (E_RNA) where: Base-Base interactions energy: -142.023 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.031 local terms energy: -70.851177 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -155.276493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.276493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.367925 (E_RNA) where: Base-Base interactions energy: -99.384 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.451 local terms energy: -57.532724 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -9.095 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -137.796054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.796054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784537 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -26.781 Base-Backbone interact. energy: -0.034 local terms energy: -58.293650 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -142.980011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.361234 (E_RNA) where: Base-Base interactions energy: -98.751 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.116 local terms energy: -51.493546 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -231.409376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.629097 (E_RNA) where: Base-Base interactions energy: -155.103 where: short stacking energy: -70.393 Base-Backbone interact. energy: -0.424 local terms energy: -76.102022 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -233.268644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.268644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291385 (E_RNA) where: Base-Base interactions energy: -156.035 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.095 local terms energy: -79.590202 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -200.004897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.234410 (E_RNA) where: Base-Base interactions energy: -132.972 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.117 local terms energy: -68.145841 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 1.230 (S_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: 304 Temperature: 1.092857 Total energy: -194.458794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.458794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.959512 (E_RNA) where: Base-Base interactions energy: -125.749 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.532 local terms energy: -68.678903 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -206.909890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.457900 (E_RNA) where: Base-Base interactions energy: -139.189 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.144 local terms energy: -70.848158 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -158.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.835623 (E_RNA) where: Base-Base interactions energy: -97.841 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.944 local terms energy: -61.093721 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -142.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.722062 (E_RNA) where: Base-Base interactions energy: -90.077 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.176 local terms energy: -58.469527 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -130.667104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.667104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.724040 (E_RNA) where: Base-Base interactions energy: -84.025 where: short stacking energy: -23.477 Base-Backbone interact. energy: 0.573 local terms energy: -57.443905 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -239.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634857 (E_RNA) where: Base-Base interactions energy: -152.019 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.628 local terms energy: -86.988207 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -242.156087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.612453 (E_RNA) where: Base-Base interactions energy: -155.600 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.043 local terms energy: -88.649889 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -198.947758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.947758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.176708 (E_RNA) where: Base-Base interactions energy: -125.140 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.756 local terms energy: -73.479162 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -222.677814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.677814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131397 (E_RNA) where: Base-Base interactions energy: -148.596 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.136 local terms energy: -74.867143 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -183.597841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.352513 (E_RNA) where: Base-Base interactions energy: -124.963 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.638 local terms energy: -58.751457 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -158.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.524127 (E_RNA) where: Base-Base interactions energy: -100.823 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.428 local terms energy: -60.273371 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -132.590421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.590421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.598677 (E_RNA) where: Base-Base interactions energy: -85.201 where: short stacking energy: -24.074 Base-Backbone interact. energy: 1.799 local terms energy: -55.671299 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -94.410760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.410760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268257 (E_RNA) where: Base-Base interactions energy: -52.786 where: short stacking energy: -12.008 Base-Backbone interact. energy: -0.125 local terms energy: -48.357505 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -241.179334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.179334 (E_RNA) where: Base-Base interactions energy: -162.611 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.181 local terms energy: -80.395289 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -225.620310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.620310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082922 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.525 local terms energy: -74.979671 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.463 (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: 8 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -221.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.345582 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.042 local terms energy: -84.193461 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -192.287376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.287376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.729121 (E_RNA) where: Base-Base interactions energy: -119.455 where: short stacking energy: -45.238 Base-Backbone interact. energy: 0.097 local terms energy: -73.370530 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -199.682569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.682569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.066920 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.556 local terms energy: -71.158115 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -163.278914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.278914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.163543 (E_RNA) where: Base-Base interactions energy: -113.177 where: short stacking energy: -49.270 Base-Backbone interact. energy: 1.316 local terms energy: -56.302034 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -1.102 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -136.656892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.656892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.087438 (E_RNA) where: Base-Base interactions energy: -94.411 where: short stacking energy: -31.662 Base-Backbone interact. energy: 0.053 local terms energy: -51.278549 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -9.354 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -140.245187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.245187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.365090 (E_RNA) where: Base-Base interactions energy: -89.180 where: short stacking energy: -37.479 Base-Backbone interact. energy: 2.399 local terms energy: -57.583339 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -253.775420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.775420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.806540 (E_RNA) where: Base-Base interactions energy: -170.514 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.060 local terms energy: -83.911301 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -213.860561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.860561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900966 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.036 local terms energy: -70.122953 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -214.688889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.688889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743558 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.271 local terms energy: -72.549550 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -198.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.683920 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.422 local terms energy: -70.516075 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -194.796700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.796700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963230 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -53.503 Base-Backbone interact. energy: 0.636 local terms energy: -60.203812 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -14.367 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -169.914890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.914890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516245 (E_RNA) where: Base-Base interactions energy: -99.353 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.187 local terms energy: -73.038780 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -141.791543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.791543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.723217 (E_RNA) where: Base-Base interactions energy: -90.299 where: short stacking energy: -26.576 Base-Backbone interact. energy: -0.228 local terms energy: -56.196458 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -125.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.312430 (E_RNA) where: Base-Base interactions energy: -97.189 where: short stacking energy: -36.502 Base-Backbone interact. energy: -0.320 local terms energy: -39.696060 where: bonds (distance) C4'-P energy: -7.263 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -245.821294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.821294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.102235 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.166 local terms energy: -84.598136 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -232.667226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.667226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.979547 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.047 local terms energy: -74.839632 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -217.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.103669 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.030 local terms energy: -77.211801 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -208.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.612177 (E_RNA) where: Base-Base interactions energy: -136.048 where: short stacking energy: -55.810 Base-Backbone interact. energy: -0.142 local terms energy: -72.421899 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -163.223211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.223211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.942071 (E_RNA) where: Base-Base interactions energy: -102.787 where: short stacking energy: -43.518 Base-Backbone interact. energy: -1.004 local terms energy: -61.151399 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -185.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.919878 (E_RNA) where: Base-Base interactions energy: -118.427 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.300 local terms energy: -69.193156 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -137.565619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.565619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.353351 (E_RNA) where: Base-Base interactions energy: -95.751 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.062 local terms energy: -51.540882 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -6.490 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -158.034875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.034875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.593529 (E_RNA) where: Base-Base interactions energy: -105.390 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.160 local terms energy: -57.809075 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -249.201789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.571409 (E_RNA) where: Base-Base interactions energy: -165.851 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.206 local terms energy: -85.726700 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -224.252934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.616471 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.217 local terms energy: -72.338565 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -212.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181959 (E_RNA) where: Base-Base interactions energy: -143.376 where: short stacking energy: -56.974 Base-Backbone interact. energy: -0.505 local terms energy: -69.301471 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -201.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425303 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.188 local terms energy: -65.787119 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -148.764379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.764379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.503929 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -31.972 Base-Backbone interact. energy: -1.383 local terms energy: -58.858984 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -139.829937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.829937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.039152 (E_RNA) where: Base-Base interactions energy: -86.780 where: short stacking energy: -27.911 Base-Backbone interact. energy: 0.475 local terms energy: -63.413237 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -161.022151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.022151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175266 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.333 local terms energy: -53.705026 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 5.153 (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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -129.225570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.225570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833996 (E_RNA) where: Base-Base interactions energy: -80.659 where: short stacking energy: -15.313 Base-Backbone interact. energy: -0.382 local terms energy: -49.792929 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -230.313669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.313669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629071 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.193 local terms energy: -79.838927 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -248.329633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.329633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.582658 (E_RNA) where: Base-Base interactions energy: -166.215 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.180 local terms energy: -84.264201 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -229.904291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.749539 (E_RNA) where: Base-Base interactions energy: -161.966 where: short stacking energy: -73.121 Base-Backbone interact. energy: 0.207 local terms energy: -69.370995 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -192.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884128 (E_RNA) where: Base-Base interactions energy: -136.722 where: short stacking energy: -50.943 Base-Backbone interact. energy: 0.473 local terms energy: -56.635013 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -131.552508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.552508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.280075 (E_RNA) where: Base-Base interactions energy: -95.315 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.224 local terms energy: -42.957242 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -170.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.771963 (E_RNA) where: Base-Base interactions energy: -110.949 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.866 local terms energy: -63.957250 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -178.823541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.823541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.281652 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -46.571 Base-Backbone interact. energy: -0.510 local terms energy: -60.291323 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -145.898900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.456328 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -32.804 Base-Backbone interact. energy: -0.473 local terms energy: -53.440402 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -233.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.118936 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.117 local terms energy: -78.775889 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -217.074603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803784 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -63.441 Base-Backbone interact. energy: 1.070 local terms energy: -74.579906 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -238.267752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.793399 (E_RNA) where: Base-Base interactions energy: -150.486 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.266 local terms energy: -89.911022 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -197.003908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.003908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.390035 (E_RNA) where: Base-Base interactions energy: -140.726 where: short stacking energy: -57.720 Base-Backbone interact. energy: 1.270 local terms energy: -57.934282 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -10.615 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: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -154.812135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.812135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.165014 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.144 local terms energy: -60.530373 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -166.290781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.236628 (E_RNA) where: Base-Base interactions energy: -113.414 where: short stacking energy: -41.980 Base-Backbone interact. energy: -0.493 local terms energy: -53.806622 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -162.164895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.164895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.164008 (E_RNA) where: Base-Base interactions energy: -103.549 where: short stacking energy: -36.975 Base-Backbone interact. energy: -0.705 local terms energy: -61.909677 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -131.057343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.057343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.627965 (E_RNA) where: Base-Base interactions energy: -87.130 where: short stacking energy: -36.840 Base-Backbone interact. energy: 0.954 local terms energy: -49.452706 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -227.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.710329 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -64.038 Base-Backbone interact. energy: -0.484 local terms energy: -77.474081 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -228.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.082743 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.136 local terms energy: -80.783922 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -230.237979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.237979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.559382 (E_RNA) where: Base-Base interactions energy: -150.621 where: short stacking energy: -65.395 Base-Backbone interact. energy: -0.124 local terms energy: -81.622741 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -197.130811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.259359 (E_RNA) where: Base-Base interactions energy: -133.041 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.293 local terms energy: -64.732209 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -159.961477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.961477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.953392 (E_RNA) where: Base-Base interactions energy: -104.649 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.217 local terms energy: -60.087780 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 4.992 (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: 3 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -161.341799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.341799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.848728 (E_RNA) where: Base-Base interactions energy: -111.148 where: short stacking energy: -35.750 Base-Backbone interact. energy: 0.664 local terms energy: -57.363770 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -161.785649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.785649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.648332 (E_RNA) where: Base-Base interactions energy: -102.505 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.910 local terms energy: -63.233308 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -136.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.142363 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.714 local terms energy: -57.439419 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -226.619222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.619222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.071253 (E_RNA) where: Base-Base interactions energy: -145.069 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.274 local terms energy: -82.234965 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -242.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.097473 (E_RNA) where: Base-Base interactions energy: -157.875 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.175 local terms energy: -87.129785 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -206.405966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.405966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.844592 (E_RNA) where: Base-Base interactions energy: -146.042 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.145 local terms energy: -60.999815 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -201.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.758775 (E_RNA) where: Base-Base interactions energy: -133.623 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.369 local terms energy: -69.111295 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -159.324240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.353075 (E_RNA) where: Base-Base interactions energy: -101.965 where: short stacking energy: -36.825 Base-Backbone interact. energy: -1.086 local terms energy: -60.301714 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -5.414 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -161.963056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.963056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.509245 (E_RNA) where: Base-Base interactions energy: -102.884 where: short stacking energy: -39.572 Base-Backbone interact. energy: -0.565 local terms energy: -63.811092 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -135.583831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.470609 (E_RNA) where: Base-Base interactions energy: -90.363 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.653 local terms energy: -49.455516 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -135.065146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.065146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.042619 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -32.014 Base-Backbone interact. energy: 0.908 local terms energy: -56.928561 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -247.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.914414 (E_RNA) where: Base-Base interactions energy: -160.668 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.329 local terms energy: -87.926659 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -223.291261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.291261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.453566 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.181 local terms energy: -77.865456 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -206.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894215 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.485 local terms energy: -69.401926 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -214.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.393941 (E_RNA) where: Base-Base interactions energy: -145.379 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.119 local terms energy: -68.896348 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -179.140236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.140236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.442795 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.824 local terms energy: -68.380637 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -155.277001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.277001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.886663 (E_RNA) where: Base-Base interactions energy: -101.261 where: short stacking energy: -34.103 Base-Backbone interact. energy: 0.839 local terms energy: -62.464796 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -159.977956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.977956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473665 (E_RNA) where: Base-Base interactions energy: -108.105 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.214 local terms energy: -54.154961 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -84.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889208 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -32.724 Base-Backbone interact. energy: -1.380 local terms energy: -40.804593 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 16.057 (S_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: 315 Temperature: 0.900000 Total energy: -252.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.123958 (E_RNA) where: Base-Base interactions energy: -166.475 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.303 local terms energy: -87.606502 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -210.148457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.148457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.314510 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.897 local terms energy: -71.135981 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -214.029748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.029748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112110 (E_RNA) where: Base-Base interactions energy: -143.124 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.845 local terms energy: -70.143703 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -204.585298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.083751 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.079 local terms energy: -60.878061 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -183.561553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.561553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.915890 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.613 local terms energy: -65.822409 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -151.933079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.933079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.930958 (E_RNA) where: Base-Base interactions energy: -99.272 where: short stacking energy: -36.802 Base-Backbone interact. energy: 1.114 local terms energy: -58.772691 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -131.361030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671251 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.325 local terms energy: -46.970060 where: bonds (distance) C4'-P energy: -6.784 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -78.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.049699 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -23.419 Base-Backbone interact. energy: -0.661 local terms energy: -48.734805 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -242.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.899181 (E_RNA) where: Base-Base interactions energy: -159.625 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.313 local terms energy: -83.763848 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -204.280092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.280092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710333 (E_RNA) where: Base-Base interactions energy: -134.585 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.711 local terms energy: -69.414716 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -217.754116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.754116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.921666 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.186 local terms energy: -69.207895 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -211.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.665302 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -49.254 Base-Backbone interact. energy: -0.982 local terms energy: -79.953451 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -155.086208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.086208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.333409 (E_RNA) where: Base-Base interactions energy: -104.920 where: short stacking energy: -47.201 Base-Backbone interact. energy: -0.333 local terms energy: -56.652632 where: bonds (distance) C4'-P energy: -7.759 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -163.111337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.111337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.648554 (E_RNA) where: Base-Base interactions energy: -109.118 where: short stacking energy: -32.450 Base-Backbone interact. energy: -1.078 local terms energy: -56.452633 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -137.178669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.178669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232090 (E_RNA) where: Base-Base interactions energy: -93.172 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.012 local terms energy: -46.047548 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 2.053 (S_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: 316 Temperature: 1.350000 Total energy: -83.050573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.050573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.323523 (E_RNA) where: Base-Base interactions energy: -59.284 where: short stacking energy: -19.313 Base-Backbone interact. energy: -0.200 local terms energy: -33.242638 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -259.740929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.840543 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.216 local terms energy: -90.361000 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.100 (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: 8 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -221.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825165 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.935 local terms energy: -77.848629 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -212.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.531198 (E_RNA) where: Base-Base interactions energy: -142.240 where: short stacking energy: -57.006 Base-Backbone interact. energy: 0.593 local terms energy: -70.884069 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -200.420639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.485210 (E_RNA) where: Base-Base interactions energy: -138.699 where: short stacking energy: -56.872 Base-Backbone interact. energy: 1.022 local terms energy: -62.807800 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -177.444144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.418189 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.161 local terms energy: -62.291468 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -127.216210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.216210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.171019 (E_RNA) where: Base-Base interactions energy: -83.962 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.992 local terms energy: -54.216619 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 11.955 (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: 317 Temperature: 1.285714 Total energy: -161.297750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.297750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.526436 (E_RNA) where: Base-Base interactions energy: -106.353 where: short stacking energy: -34.227 Base-Backbone interact. energy: -1.087 local terms energy: -55.086470 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -93.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497385 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -23.271 Base-Backbone interact. energy: 1.143 local terms energy: -45.435222 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -249.419870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.419870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.914368 (E_RNA) where: Base-Base interactions energy: -161.783 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.195 local terms energy: -88.052864 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -212.767280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.767280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.289753 (E_RNA) where: Base-Base interactions energy: -144.543 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.116 local terms energy: -69.902810 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -195.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.022364 (E_RNA) where: Base-Base interactions energy: -132.687 where: short stacking energy: -47.797 Base-Backbone interact. energy: -1.031 local terms energy: -62.305138 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -204.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124236 (E_RNA) where: Base-Base interactions energy: -131.993 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.374 local terms energy: -72.757585 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -188.874172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.874172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.792243 (E_RNA) where: Base-Base interactions energy: -130.540 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.212 local terms energy: -62.543189 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -142.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.112023 (E_RNA) where: Base-Base interactions energy: -96.215 where: short stacking energy: -23.545 Base-Backbone interact. energy: -0.201 local terms energy: -47.696116 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -156.246468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.246468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.309208 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -43.300 Base-Backbone interact. energy: -0.891 local terms energy: -44.263479 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -6.253 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -91.501354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.501354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.993148 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -10.886 Base-Backbone interact. energy: -1.093 local terms energy: -36.395963 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -225.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.467433 (E_RNA) where: Base-Base interactions energy: -148.266 where: short stacking energy: -64.413 Base-Backbone interact. energy: 0.495 local terms energy: -77.859962 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -205.452696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.852317 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.754 local terms energy: -63.009396 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -210.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.177981 (E_RNA) where: Base-Base interactions energy: -136.691 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.062 local terms energy: -76.484733 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -197.923034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.923034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.197601 (E_RNA) where: Base-Base interactions energy: -138.409 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.575 local terms energy: -59.213747 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -177.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.158077 (E_RNA) where: Base-Base interactions energy: -117.830 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.140 local terms energy: -64.565083 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -2.296 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -152.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.001970 (E_RNA) where: Base-Base interactions energy: -113.373 where: short stacking energy: -37.803 Base-Backbone interact. energy: -0.806 local terms energy: -38.823636 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -7.362 flat angles C4'-P-C4' energy: -6.990 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -127.503004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.503004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.196919 (E_RNA) where: Base-Base interactions energy: -86.717 where: short stacking energy: -21.318 Base-Backbone interact. energy: -1.545 local terms energy: -43.935443 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -8.578 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 4.694 (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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -82.754461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.754461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.314366 (E_RNA) where: Base-Base interactions energy: -47.873 where: short stacking energy: -15.607 Base-Backbone interact. energy: -0.634 local terms energy: -42.860224 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -4.402 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 8.560 (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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -231.393723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.542708 (E_RNA) where: Base-Base interactions energy: -156.134 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.105 local terms energy: -79.414307 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -227.377638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.377638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.538773 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.896 local terms energy: -82.596200 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -200.622336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.622336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867018 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.409 local terms energy: -71.933771 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -224.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.112409 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.271 local terms energy: -76.192904 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -167.116604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.116604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.309842 (E_RNA) where: Base-Base interactions energy: -105.675 where: short stacking energy: -38.680 Base-Backbone interact. energy: -1.132 local terms energy: -63.631246 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -148.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.277624 (E_RNA) where: Base-Base interactions energy: -100.226 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.699 local terms energy: -51.353208 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -125.667236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.743133 (E_RNA) where: Base-Base interactions energy: -81.210 where: short stacking energy: -33.996 Base-Backbone interact. energy: 0.750 local terms energy: -55.866917 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -85.237445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.667823 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -16.427 Base-Backbone interact. energy: -0.420 local terms energy: -40.877302 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 12.430 (S_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: 321 Temperature: 0.900000 Total energy: -250.806164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.806164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823908 (E_RNA) where: Base-Base interactions energy: -166.213 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.418 local terms energy: -84.604318 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -217.947697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.947697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.061486 (E_RNA) where: Base-Base interactions energy: -140.622 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.060 local terms energy: -77.379925 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -197.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.999216 (E_RNA) where: Base-Base interactions energy: -129.247 where: short stacking energy: -46.357 Base-Backbone interact. energy: 0.401 local terms energy: -69.562891 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -227.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.913960 (E_RNA) where: Base-Base interactions energy: -152.638 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.192 local terms energy: -76.423900 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -177.955838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.059457 (E_RNA) where: Base-Base interactions energy: -127.386 where: short stacking energy: -49.609 Base-Backbone interact. energy: 0.161 local terms energy: -57.103584 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -162.361147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.361147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.005622 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.914 local terms energy: -53.810188 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -127.095539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.095539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688762 (E_RNA) where: Base-Base interactions energy: -88.489 where: short stacking energy: -30.846 Base-Backbone interact. energy: 0.688 local terms energy: -43.888473 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.956 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -86.426321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.782287 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -13.509 Base-Backbone interact. energy: -0.152 local terms energy: -53.063625 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -245.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.570528 (E_RNA) where: Base-Base interactions energy: -161.995 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.154 local terms energy: -84.452290 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -218.257217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.625863 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.078 local terms energy: -81.417482 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -234.241979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.241979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509963 (E_RNA) where: Base-Base interactions energy: -155.617 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.051 local terms energy: -80.568617 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -198.560896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.560896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089904 (E_RNA) where: Base-Base interactions energy: -135.638 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.280 local terms energy: -64.663465 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -156.792553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.792553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.879010 (E_RNA) where: Base-Base interactions energy: -104.114 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.316 local terms energy: -59.418488 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -163.232135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.232135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.995788 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -43.078 Base-Backbone interact. energy: -1.038 local terms energy: -60.922258 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -130.264524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.264524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.175993 (E_RNA) where: Base-Base interactions energy: -82.278 where: short stacking energy: -26.320 Base-Backbone interact. energy: -0.242 local terms energy: -56.543519 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -77.721928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.721928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.871314 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -19.352 Base-Backbone interact. energy: -0.659 local terms energy: -52.526622 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 20.149 (S_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: 323 Temperature: 0.900000 Total energy: -242.408753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.408753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.447632 (E_RNA) where: Base-Base interactions energy: -160.495 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.251 local terms energy: -82.198757 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -227.369656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.369656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449435 (E_RNA) where: Base-Base interactions energy: -149.463 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.132 local terms energy: -81.292777 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -220.428421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.428421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.536064 (E_RNA) where: Base-Base interactions energy: -141.178 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.892 local terms energy: -78.466318 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -15.210 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: 2 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -201.754389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.143621 (E_RNA) where: Base-Base interactions energy: -135.611 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.592 local terms energy: -66.463188 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -172.787478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.851917 (E_RNA) where: Base-Base interactions energy: -119.452 where: short stacking energy: -52.718 Base-Backbone interact. energy: -0.172 local terms energy: -58.546876 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -177.942511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.942511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.200515 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.834 local terms energy: -65.841877 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -156.396108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.396108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.981200 (E_RNA) where: Base-Base interactions energy: -100.187 where: short stacking energy: -34.518 Base-Backbone interact. energy: 0.767 local terms energy: -64.884142 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -75.164083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.164083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.360820 (E_RNA) where: Base-Base interactions energy: -50.246 where: short stacking energy: -20.778 Base-Backbone interact. energy: -0.427 local terms energy: -40.688178 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 16.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -240.837029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.837029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917015 (E_RNA) where: Base-Base interactions energy: -158.883 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.224 local terms energy: -81.810218 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -220.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.175335 (E_RNA) where: Base-Base interactions energy: -141.571 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.022 local terms energy: -82.156533 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -201.088361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.104815 (E_RNA) where: Base-Base interactions energy: -135.315 where: short stacking energy: -53.592 Base-Backbone interact. energy: 0.698 local terms energy: -67.339549 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -203.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.697233 (E_RNA) where: Base-Base interactions energy: -125.990 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.564 local terms energy: -77.143196 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -180.366123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.827745 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -39.750 Base-Backbone interact. energy: -1.043 local terms energy: -62.947062 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 2.462 (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: 4 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -149.595640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.595640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.687835 (E_RNA) where: Base-Base interactions energy: -103.822 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.490 local terms energy: -49.416909 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 4.092 (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: 1 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -148.111794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.111794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.546074 (E_RNA) where: Base-Base interactions energy: -106.078 where: short stacking energy: -39.876 Base-Backbone interact. energy: 2.786 local terms energy: -52.528044 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -85.169528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.169528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.018866 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -19.016 Base-Backbone interact. energy: -0.660 local terms energy: -49.980074 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -249.639728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.639728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795701 (E_RNA) where: Base-Base interactions energy: -161.045 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.168 local terms energy: -88.618056 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -215.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740763 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -61.289 Base-Backbone interact. energy: -0.125 local terms energy: -72.667554 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -225.256538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402563 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.315 local terms energy: -75.375800 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -209.740857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.112669 (E_RNA) where: Base-Base interactions energy: -139.828 where: short stacking energy: -60.325 Base-Backbone interact. energy: 0.167 local terms energy: -71.201623 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -177.207863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.207863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.212096 (E_RNA) where: Base-Base interactions energy: -110.063 where: short stacking energy: -32.090 Base-Backbone interact. energy: 0.478 local terms energy: -68.626249 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -9.200 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -157.080382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.080382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.040807 (E_RNA) where: Base-Base interactions energy: -108.348 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.140 local terms energy: -51.672843 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -131.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.162767 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.140 local terms energy: -48.941101 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -97.648297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.648297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.342935 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -11.007 Base-Backbone interact. energy: -0.257 local terms energy: -42.895770 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -245.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.283810 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.510 local terms energy: -89.320169 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -201.399552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.697004 (E_RNA) where: Base-Base interactions energy: -129.460 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.081 local terms energy: -72.155890 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -228.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.914391 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.239 local terms energy: -81.655343 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -206.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.373038 (E_RNA) where: Base-Base interactions energy: -134.963 where: short stacking energy: -57.853 Base-Backbone interact. energy: -0.598 local terms energy: -71.811807 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -165.551483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.551483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.400895 (E_RNA) where: Base-Base interactions energy: -109.759 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.486 local terms energy: -62.817504 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -179.485170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.485170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.052371 (E_RNA) where: Base-Base interactions energy: -124.418 where: short stacking energy: -48.971 Base-Backbone interact. energy: 2.595 local terms energy: -58.400232 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -9.180 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.567 (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: 3 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -116.769598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.711757 (E_RNA) where: Base-Base interactions energy: -71.485 where: short stacking energy: -24.917 Base-Backbone interact. energy: -1.250 local terms energy: -47.976554 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -149.227266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857765 (E_RNA) where: Base-Base interactions energy: -101.139 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.215 local terms energy: -55.701543 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -243.695554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.695554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230619 (E_RNA) where: Base-Base interactions energy: -156.473 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.302 local terms energy: -87.816800 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -243.635603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.635603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.688851 (E_RNA) where: Base-Base interactions energy: -159.484 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.174 local terms energy: -84.197473 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -192.734500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.764373 (E_RNA) where: Base-Base interactions energy: -129.406 where: short stacking energy: -48.475 Base-Backbone interact. energy: -0.171 local terms energy: -64.136965 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -203.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.243021 (E_RNA) where: Base-Base interactions energy: -136.612 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.786 local terms energy: -69.405787 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -164.974710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.974710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859792 (E_RNA) where: Base-Base interactions energy: -106.380 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.396 local terms energy: -62.096194 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -131.065717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.065717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.742722 (E_RNA) where: Base-Base interactions energy: -80.447 where: short stacking energy: -28.727 Base-Backbone interact. energy: 0.067 local terms energy: -58.363001 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -187.985766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.985766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.413275 (E_RNA) where: Base-Base interactions energy: -125.990 where: short stacking energy: -43.774 Base-Backbone interact. energy: 1.711 local terms energy: -64.402640 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -152.132663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.775663 (E_RNA) where: Base-Base interactions energy: -102.218 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.337 local terms energy: -56.220440 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -242.512552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.512552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.783852 (E_RNA) where: Base-Base interactions energy: -154.327 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.386 local terms energy: -89.125231 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -234.269692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.460209 (E_RNA) where: Base-Base interactions energy: -161.319 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.304 local terms energy: -73.061852 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -202.422660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.422660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.619197 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.838 local terms energy: -66.824880 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -175.121633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.185376 (E_RNA) where: Base-Base interactions energy: -118.674 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.429 local terms energy: -58.163744 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 1.064 (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: 1 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -152.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.937856 (E_RNA) where: Base-Base interactions energy: -105.342 where: short stacking energy: -43.029 Base-Backbone interact. energy: -0.498 local terms energy: -51.347898 where: bonds (distance) C4'-P energy: -2.092 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -138.447260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.447260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.746265 (E_RNA) where: Base-Base interactions energy: -89.984 where: short stacking energy: -43.295 Base-Backbone interact. energy: -0.617 local terms energy: -52.445503 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -179.314260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.314260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628983 (E_RNA) where: Base-Base interactions energy: -117.543 where: short stacking energy: -41.507 Base-Backbone interact. energy: -0.883 local terms energy: -63.018868 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -125.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.092275 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -20.338 Base-Backbone interact. energy: -0.389 local terms energy: -52.173468 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -248.840298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.955922 (E_RNA) where: Base-Base interactions energy: -163.181 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.317 local terms energy: -86.096466 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -245.756566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.756566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.872588 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.326 local terms energy: -82.874490 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -210.201614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743448 (E_RNA) where: Base-Base interactions energy: -142.152 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.047 local terms energy: -69.044703 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -187.625283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.625283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.104269 (E_RNA) where: Base-Base interactions energy: -128.368 where: short stacking energy: -50.297 Base-Backbone interact. energy: -0.058 local terms energy: -60.021615 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -157.425169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.425169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.061834 (E_RNA) where: Base-Base interactions energy: -102.582 where: short stacking energy: -37.552 Base-Backbone interact. energy: 0.342 local terms energy: -61.267958 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -173.104300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.104300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.247827 (E_RNA) where: Base-Base interactions energy: -121.573 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.824 local terms energy: -50.851566 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -9.160 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -116.667752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.701339 (E_RNA) where: Base-Base interactions energy: -70.028 where: short stacking energy: -24.716 Base-Backbone interact. energy: -0.275 local terms energy: -49.839109 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 3.426 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -135.570080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.570080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.096675 (E_RNA) where: Base-Base interactions energy: -101.845 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.219 local terms energy: -40.339169 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -236.514456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.514456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.653539 (E_RNA) where: Base-Base interactions energy: -156.391 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.320 local terms energy: -80.896995 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -240.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.067915 (E_RNA) where: Base-Base interactions energy: -162.780 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.327 local terms energy: -78.256927 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -210.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.429471 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -59.221 Base-Backbone interact. energy: 0.819 local terms energy: -76.868340 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -207.219940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263128 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -58.233 Base-Backbone interact. energy: 0.266 local terms energy: -71.450849 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -203.383848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.383848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.878014 (E_RNA) where: Base-Base interactions energy: -137.486 where: short stacking energy: -55.631 Base-Backbone interact. energy: -0.950 local terms energy: -65.442467 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -149.250915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.250915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.624328 (E_RNA) where: Base-Base interactions energy: -109.981 where: short stacking energy: -43.798 Base-Backbone interact. energy: -0.461 local terms energy: -42.182773 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -1.418 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -133.566054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.566054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.644237 (E_RNA) where: Base-Base interactions energy: -83.725 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.053 local terms energy: -56.440081 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -145.633555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.633555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954743 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.400 local terms energy: -49.117518 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -237.001369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.001369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.114876 (E_RNA) where: Base-Base interactions energy: -158.677 where: short stacking energy: -68.510 Base-Backbone interact. energy: 0.048 local terms energy: -79.758324 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -248.250348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.338102 (E_RNA) where: Base-Base interactions energy: -161.743 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.308 local terms energy: -86.940944 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -209.213241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.213241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.660569 (E_RNA) where: Base-Base interactions energy: -144.189 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.335 local terms energy: -65.822667 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -206.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.915087 (E_RNA) where: Base-Base interactions energy: -134.687 where: short stacking energy: -53.133 Base-Backbone interact. energy: -1.042 local terms energy: -71.185357 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -12.097 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: 5 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -210.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419684 (E_RNA) where: Base-Base interactions energy: -136.216 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.722 local terms energy: -73.910113 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.224 (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: 1 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -168.632053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.632053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.741472 (E_RNA) where: Base-Base interactions energy: -123.308 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.452 local terms energy: -46.981361 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -139.314000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.307667 (E_RNA) where: Base-Base interactions energy: -77.519 where: short stacking energy: -29.584 Base-Backbone interact. energy: -0.718 local terms energy: -66.213771 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -164.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717785 (E_RNA) where: Base-Base interactions energy: -115.922 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.378 local terms energy: -51.417656 where: bonds (distance) C4'-P energy: -3.030 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -245.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.587131 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.372 local terms energy: -83.828995 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.062 (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: 8 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -238.578372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809753 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.315 local terms energy: -80.944524 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -201.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.876576 (E_RNA) where: Base-Base interactions energy: -133.545 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.178 local terms energy: -70.261989 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -211.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.608376 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -55.086 Base-Backbone interact. energy: 1.073 local terms energy: -74.017984 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -205.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.877612 (E_RNA) where: Base-Base interactions energy: -140.125 where: short stacking energy: -61.119 Base-Backbone interact. energy: 3.413 local terms energy: -69.165020 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -141.608622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.608622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.254778 (E_RNA) where: Base-Base interactions energy: -93.945 where: short stacking energy: -28.173 Base-Backbone interact. energy: 0.257 local terms energy: -54.298219 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -185.727198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.727198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.203810 (E_RNA) where: Base-Base interactions energy: -129.815 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.393 local terms energy: -57.628097 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -138.138150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.138150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.433168 (E_RNA) where: Base-Base interactions energy: -103.646 where: short stacking energy: -44.933 Base-Backbone interact. energy: 0.572 local terms energy: -39.214312 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -0.325 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -253.580612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.627465 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.230 local terms energy: -89.759799 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -195.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.245415 (E_RNA) where: Base-Base interactions energy: -125.945 where: short stacking energy: -43.442 Base-Backbone interact. energy: -0.197 local terms energy: -71.116075 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -224.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.374563 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.117 local terms energy: -79.024492 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -214.076013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.076013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.184110 (E_RNA) where: Base-Base interactions energy: -139.269 where: short stacking energy: -55.310 Base-Backbone interact. energy: -0.220 local terms energy: -74.695506 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -186.083209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.083209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.494791 (E_RNA) where: Base-Base interactions energy: -117.099 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.322 local terms energy: -69.372994 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.412 (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: 3 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -199.926794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.926794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.173838 (E_RNA) where: Base-Base interactions energy: -131.230 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.696 local terms energy: -70.437248 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -150.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.445443 (E_RNA) where: Base-Base interactions energy: -104.633 where: short stacking energy: -31.663 Base-Backbone interact. energy: -0.257 local terms energy: -49.449699 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -134.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.319417 (E_RNA) where: Base-Base interactions energy: -102.197 where: short stacking energy: -35.329 Base-Backbone interact. energy: -0.484 local terms energy: -39.180465 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -1.691 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -210.481426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.815692 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.402 local terms energy: -73.559790 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -246.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761516 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.445 local terms energy: -88.063512 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -231.202293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.202293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418318 (E_RNA) where: Base-Base interactions energy: -157.974 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.291 local terms energy: -77.844014 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -198.805050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.068560 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.322 local terms energy: -71.121623 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -212.366639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.366639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.785413 (E_RNA) where: Base-Base interactions energy: -141.926 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.578 local terms energy: -72.610655 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -187.030115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.030115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.332051 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.395 local terms energy: -58.602999 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -158.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.363540 (E_RNA) where: Base-Base interactions energy: -105.101 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.097 local terms energy: -61.971993 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -138.444667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.444667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.843867 (E_RNA) where: Base-Base interactions energy: -95.132 where: short stacking energy: -28.703 Base-Backbone interact. energy: 0.221 local terms energy: -50.728002 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -210.460387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.938925 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.329 local terms energy: -74.344875 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -243.711104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.964647 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -72.591 Base-Backbone interact. energy: -0.412 local terms energy: -85.971932 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -221.588746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.588746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066408 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.422 local terms energy: -76.893510 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -215.213115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.834892 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.553 local terms energy: -71.805436 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -183.231087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.231087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.794686 (E_RNA) where: Base-Base interactions energy: -120.013 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.879 local terms energy: -62.903304 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -183.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.533980 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -50.141 Base-Backbone interact. energy: -0.393 local terms energy: -58.058764 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -8.304 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -146.098368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.280500 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.323 local terms energy: -59.767109 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -138.714497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.714497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.044893 (E_RNA) where: Base-Base interactions energy: -81.683 where: short stacking energy: -30.307 Base-Backbone interact. energy: 2.388 local terms energy: -63.270670 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -243.729852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.729852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879138 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -80.376 Base-Backbone interact. energy: 2.104 local terms energy: -84.985536 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -208.782577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.782577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001757 (E_RNA) where: Base-Base interactions energy: -134.511 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.199 local terms energy: -74.291473 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -220.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.139452 (E_RNA) where: Base-Base interactions energy: -138.533 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.277 local terms energy: -82.330312 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -208.855277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.855277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.926840 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -62.348 Base-Backbone interact. energy: -0.629 local terms energy: -71.530361 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -189.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.402907 (E_RNA) where: Base-Base interactions energy: -126.574 where: short stacking energy: -41.361 Base-Backbone interact. energy: -0.455 local terms energy: -64.339113 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -190.784207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.784207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.123817 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.755 local terms energy: -62.006056 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -143.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.846564 (E_RNA) where: Base-Base interactions energy: -97.507 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.243 local terms energy: -52.096686 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -148.540628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.540628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.349680 (E_RNA) where: Base-Base interactions energy: -99.281 where: short stacking energy: -45.021 Base-Backbone interact. energy: -0.069 local terms energy: -59.045846 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -245.514703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.514703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.669598 (E_RNA) where: Base-Base interactions energy: -157.543 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.312 local terms energy: -88.636752 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -219.621324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.621324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.037861 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -59.158 Base-Backbone interact. energy: -0.273 local terms energy: -76.734216 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -214.881222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.050941 (E_RNA) where: Base-Base interactions energy: -138.101 where: short stacking energy: -57.486 Base-Backbone interact. energy: 0.342 local terms energy: -77.292109 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -196.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.403971 (E_RNA) where: Base-Base interactions energy: -129.982 where: short stacking energy: -52.606 Base-Backbone interact. energy: -0.356 local terms energy: -67.693945 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -197.903558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.126788 (E_RNA) where: Base-Base interactions energy: -138.135 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.328 local terms energy: -61.438141 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -178.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.384018 (E_RNA) where: Base-Base interactions energy: -124.982 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.789 local terms energy: -55.688009 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -137.239290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.239290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.313078 (E_RNA) where: Base-Base interactions energy: -86.632 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.554 local terms energy: -57.363292 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -151.420433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.420433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.353776 (E_RNA) where: Base-Base interactions energy: -97.514 where: short stacking energy: -37.096 Base-Backbone interact. energy: -1.180 local terms energy: -59.659252 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -243.365461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.365461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554055 (E_RNA) where: Base-Base interactions energy: -161.242 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.168 local terms energy: -82.399370 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -222.813892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.813892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.532024 (E_RNA) where: Base-Base interactions energy: -144.399 where: short stacking energy: -58.292 Base-Backbone interact. energy: 0.993 local terms energy: -82.852823 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -206.073466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.073466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.304279 (E_RNA) where: Base-Base interactions energy: -134.942 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.278 local terms energy: -72.694986 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -197.492850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.492850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.788709 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.468 local terms energy: -61.519283 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -210.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.433538 (E_RNA) where: Base-Base interactions energy: -139.968 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.425 local terms energy: -70.466782 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -172.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.816657 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.585 local terms energy: -55.746047 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -143.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.978301 (E_RNA) where: Base-Base interactions energy: -89.469 where: short stacking energy: -36.162 Base-Backbone interact. energy: 1.095 local terms energy: -59.912178 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -114.575006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.575006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331261 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.404 local terms energy: -55.047386 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -246.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.889107 (E_RNA) where: Base-Base interactions energy: -163.467 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.300 local terms energy: -83.122716 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -217.829103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.829103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.405818 (E_RNA) where: Base-Base interactions energy: -149.071 where: short stacking energy: -67.278 Base-Backbone interact. energy: -0.009 local terms energy: -71.139908 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -211.006026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.006026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.101869 (E_RNA) where: Base-Base interactions energy: -142.885 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.312 local terms energy: -67.905825 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -213.901533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.071306 (E_RNA) where: Base-Base interactions energy: -140.254 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.407 local terms energy: -74.128980 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -207.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.923363 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -58.211 Base-Backbone interact. energy: 0.313 local terms energy: -71.706678 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -182.351638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.351638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.447364 (E_RNA) where: Base-Base interactions energy: -129.101 where: short stacking energy: -43.154 Base-Backbone interact. energy: -1.096 local terms energy: -52.830688 where: bonds (distance) C4'-P energy: -4.888 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -150.690112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.690112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.355430 (E_RNA) where: Base-Base interactions energy: -109.138 where: short stacking energy: -34.019 Base-Backbone interact. energy: -0.780 local terms energy: -46.075559 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -4.855 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -135.137371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.137371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.214142 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -38.463 Base-Backbone interact. energy: -0.203 local terms energy: -47.164017 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -4.318 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -242.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.077343 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.308 local terms energy: -86.605242 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -220.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.904182 (E_RNA) where: Base-Base interactions energy: -145.899 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.075 local terms energy: -78.610572 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -215.526835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.589686 (E_RNA) where: Base-Base interactions energy: -139.303 where: short stacking energy: -58.238 Base-Backbone interact. energy: -0.525 local terms energy: -75.762484 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -197.713681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.713681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.883672 (E_RNA) where: Base-Base interactions energy: -142.835 where: short stacking energy: -55.352 Base-Backbone interact. energy: 4.117 local terms energy: -60.752578 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -183.486976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.702029 (E_RNA) where: Base-Base interactions energy: -130.115 where: short stacking energy: -48.934 Base-Backbone interact. energy: -1.225 local terms energy: -53.361711 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -4.182 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 1.215 (S_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: 340 Temperature: 1.221429 Total energy: -199.375920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.375920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.563746 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -53.786 Base-Backbone interact. energy: -0.196 local terms energy: -61.377658 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -147.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.840710 (E_RNA) where: Base-Base interactions energy: -97.232 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.413 local terms energy: -55.568210 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -136.120437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.120437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.391362 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.230 local terms energy: -58.692114 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -242.620300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.659556 (E_RNA) where: Base-Base interactions energy: -160.296 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.375 local terms energy: -82.563984 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -217.915964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.082665 (E_RNA) where: Base-Base interactions energy: -139.591 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.283 local terms energy: -80.058160 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -204.604676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.575054 (E_RNA) where: Base-Base interactions energy: -136.859 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.399 local terms energy: -69.625556 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -187.769203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.769203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.485303 (E_RNA) where: Base-Base interactions energy: -121.841 where: short stacking energy: -47.250 Base-Backbone interact. energy: -1.035 local terms energy: -65.609129 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -198.537864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.361718 (E_RNA) where: Base-Base interactions energy: -122.831 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.573 local terms energy: -76.822927 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -183.796159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.962799 (E_RNA) where: Base-Base interactions energy: -117.677 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.499 local terms energy: -65.787202 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -10.261 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -145.219679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.219679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.059802 (E_RNA) where: Base-Base interactions energy: -96.778 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.021 local terms energy: -52.260463 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -136.423227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.654111 (E_RNA) where: Base-Base interactions energy: -87.296 where: short stacking energy: -40.350 Base-Backbone interact. energy: -0.444 local terms energy: -56.768943 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -239.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.484429 (E_RNA) where: Base-Base interactions energy: -152.419 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.020 local terms energy: -87.461862 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.096 (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: 8 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -222.117757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399083 (E_RNA) where: Base-Base interactions energy: -141.518 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.186 local terms energy: -85.944247 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -208.761760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.761760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.923594 (E_RNA) where: Base-Base interactions energy: -151.178 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.444 local terms energy: -59.343528 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -187.502755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.502755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.578652 (E_RNA) where: Base-Base interactions energy: -128.874 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.952 local terms energy: -58.752552 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -193.911038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.911038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.607299 (E_RNA) where: Base-Base interactions energy: -118.817 where: short stacking energy: -45.015 Base-Backbone interact. energy: 0.280 local terms energy: -76.069952 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -10.304 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -195.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.956866 (E_RNA) where: Base-Base interactions energy: -124.887 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.572 local terms energy: -70.497562 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -160.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.827984 (E_RNA) where: Base-Base interactions energy: -108.424 where: short stacking energy: -49.723 Base-Backbone interact. energy: 1.020 local terms energy: -59.221201 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -152.171948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.171948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.873657 (E_RNA) where: Base-Base interactions energy: -108.079 where: short stacking energy: -46.978 Base-Backbone interact. energy: -0.197 local terms energy: -50.597659 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -236.386015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.386015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.619356 (E_RNA) where: Base-Base interactions energy: -150.419 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.391 local terms energy: -86.140910 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -217.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035445 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.005 local terms energy: -77.266964 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -220.730135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.730135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.771204 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.195 local terms energy: -78.155184 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -200.120522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.120522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.606165 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -57.579 Base-Backbone interact. energy: -0.499 local terms energy: -70.351245 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -183.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132203 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -42.241 Base-Backbone interact. energy: 1.178 local terms energy: -56.798353 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -207.423636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.951513 (E_RNA) where: Base-Base interactions energy: -140.792 where: short stacking energy: -58.976 Base-Backbone interact. energy: 2.599 local terms energy: -71.602927 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -138.344858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.344858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.474846 (E_RNA) where: Base-Base interactions energy: -103.645 where: short stacking energy: -43.365 Base-Backbone interact. energy: -0.346 local terms energy: -43.356340 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -2.953 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.098963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.098963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.517479 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -20.569 Base-Backbone interact. energy: -0.923 local terms energy: -52.056514 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -239.711512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.711512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.738094 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -69.080 Base-Backbone interact. energy: 0.185 local terms energy: -83.620358 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -202.399937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.399937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856489 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.384 local terms energy: -72.993797 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -211.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.937216 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -50.880 Base-Backbone interact. energy: 1.075 local terms energy: -72.710463 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -219.482668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.482668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.940338 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.264 local terms energy: -74.843125 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -193.894294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.648517 (E_RNA) where: Base-Base interactions energy: -131.684 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.971 local terms energy: -61.993403 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -9.854 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -174.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.906659 (E_RNA) where: Base-Base interactions energy: -116.716 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.249 local terms energy: -58.980864 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -147.575787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.181475 (E_RNA) where: Base-Base interactions energy: -111.782 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.828 local terms energy: -47.838104 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -4.217 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -118.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.409321 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -21.801 Base-Backbone interact. energy: -0.878 local terms energy: -37.090962 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -1.902 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -240.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.234606 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.356 local terms energy: -83.272755 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.227 (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: 5 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -215.764429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.764429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.842320 (E_RNA) where: Base-Base interactions energy: -142.937 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.559 local terms energy: -74.146259 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -193.046437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.046437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.312424 (E_RNA) where: Base-Base interactions energy: -133.721 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.457 local terms energy: -59.279015 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -222.135579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.135579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.168370 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.056 local terms energy: -70.639225 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -172.843717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.843717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.503407 (E_RNA) where: Base-Base interactions energy: -116.184 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.751 local terms energy: -56.568335 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -139.735993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.735993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.464876 (E_RNA) where: Base-Base interactions energy: -87.998 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.089 local terms energy: -58.616451 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -177.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.355624 (E_RNA) where: Base-Base interactions energy: -125.127 where: short stacking energy: -51.652 Base-Backbone interact. energy: 0.679 local terms energy: -53.907835 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -128.145489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.145489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.678789 (E_RNA) where: Base-Base interactions energy: -80.414 where: short stacking energy: -23.130 Base-Backbone interact. energy: -0.930 local terms energy: -51.334999 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -240.111026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.269981 (E_RNA) where: Base-Base interactions energy: -158.479 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.426 local terms energy: -81.481003 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -209.309109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.309109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.464252 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -54.612 Base-Backbone interact. energy: 0.173 local terms energy: -72.907059 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -214.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.893056 (E_RNA) where: Base-Base interactions energy: -141.765 where: short stacking energy: -53.254 Base-Backbone interact. energy: -0.111 local terms energy: -77.852853 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -184.143442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.714180 (E_RNA) where: Base-Base interactions energy: -121.889 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.093 local terms energy: -63.732555 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -190.168440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.168440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.993816 (E_RNA) where: Base-Base interactions energy: -119.854 where: short stacking energy: -49.930 Base-Backbone interact. energy: -1.030 local terms energy: -70.109177 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -153.903170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.903170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.276443 (E_RNA) where: Base-Base interactions energy: -107.193 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.239 local terms energy: -58.721059 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -181.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.535499 (E_RNA) where: Base-Base interactions energy: -119.714 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.301 local terms energy: -61.554851 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -130.378579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.378579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.421830 (E_RNA) where: Base-Base interactions energy: -101.229 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.627 local terms energy: -33.565896 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -238.577846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.070812 (E_RNA) where: Base-Base interactions energy: -150.698 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.280 local terms energy: -88.746715 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -233.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733317 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.084 local terms energy: -77.618659 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -211.488962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.488962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.726159 (E_RNA) where: Base-Base interactions energy: -135.971 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.600 local terms energy: -76.725438 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -197.890122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.890122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370679 (E_RNA) where: Base-Base interactions energy: -128.869 where: short stacking energy: -48.198 Base-Backbone interact. energy: -0.588 local terms energy: -69.200852 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -180.257077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.835158 (E_RNA) where: Base-Base interactions energy: -119.253 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.405 local terms energy: -62.471051 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -198.176421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.176421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.354531 (E_RNA) where: Base-Base interactions energy: -129.980 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.427 local terms energy: -70.120764 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -165.304746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.304746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.095980 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -43.762 Base-Backbone interact. energy: 0.288 local terms energy: -62.886613 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -102.376859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.376859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815980 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -12.635 Base-Backbone interact. energy: -0.385 local terms energy: -45.573081 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 11.439 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -244.824810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.824810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.990432 (E_RNA) where: Base-Base interactions energy: -158.920 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.257 local terms energy: -85.817601 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -235.874497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.874497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474439 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.207 local terms energy: -75.838529 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -192.794892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.127613 (E_RNA) where: Base-Base interactions energy: -135.694 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.979 local terms energy: -57.303621 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -200.954216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.954216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.648018 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.354 local terms energy: -78.721496 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -215.068866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.068866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.145477 (E_RNA) where: Base-Base interactions energy: -134.068 where: short stacking energy: -50.667 Base-Backbone interact. energy: -0.237 local terms energy: -81.324568 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -173.877359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.877359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.646825 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.738 local terms energy: -69.732980 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -164.559927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.559927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.130241 (E_RNA) where: Base-Base interactions energy: -117.070 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.265 local terms energy: -54.238253 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -114.405107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.405107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.820564 (E_RNA) where: Base-Base interactions energy: -64.121 where: short stacking energy: -21.194 Base-Backbone interact. energy: -0.535 local terms energy: -55.810698 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -242.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.849723 (E_RNA) where: Base-Base interactions energy: -164.418 where: short stacking energy: -72.795 Base-Backbone interact. energy: 2.260 local terms energy: -80.876950 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -239.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.593260 (E_RNA) where: Base-Base interactions energy: -163.443 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.684 local terms energy: -76.368124 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -196.388641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.388641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.867306 (E_RNA) where: Base-Base interactions energy: -121.336 where: short stacking energy: -40.960 Base-Backbone interact. energy: -1.212 local terms energy: -74.711340 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.479 (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: 5 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -202.543250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218913 (E_RNA) where: Base-Base interactions energy: -127.176 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.370 local terms energy: -76.400544 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -191.182986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.665811 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.340 local terms energy: -55.340661 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -155.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.553864 (E_RNA) where: Base-Base interactions energy: -99.647 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.212 local terms energy: -62.210067 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -170.973682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.973682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.106176 (E_RNA) where: Base-Base interactions energy: -118.791 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.962 local terms energy: -52.353339 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -133.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.381885 (E_RNA) where: Base-Base interactions energy: -85.552 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.366 local terms energy: -53.463723 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -241.344152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443040 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.249 local terms energy: -84.133377 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -224.181106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.847344 (E_RNA) where: Base-Base interactions energy: -148.611 where: short stacking energy: -65.577 Base-Backbone interact. energy: -0.157 local terms energy: -76.366666 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -226.699405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.699405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.759123 (E_RNA) where: Base-Base interactions energy: -147.276 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.575 local terms energy: -78.907829 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -198.383921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.714242 (E_RNA) where: Base-Base interactions energy: -127.941 where: short stacking energy: -51.269 Base-Backbone interact. energy: 0.309 local terms energy: -75.122517 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -169.012605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.092104 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.294 local terms energy: -57.779159 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -187.706992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.706992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.328235 (E_RNA) where: Base-Base interactions energy: -132.098 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.248 local terms energy: -56.234854 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -139.661097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.661097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.834724 (E_RNA) where: Base-Base interactions energy: -96.467 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.074 local terms energy: -49.923631 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -145.242698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.411467 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -30.928 Base-Backbone interact. energy: -1.010 local terms energy: -50.874587 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -237.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.874527 (E_RNA) where: Base-Base interactions energy: -157.358 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.218 local terms energy: -83.281389 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -222.604242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395902 (E_RNA) where: Base-Base interactions energy: -153.424 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.316 local terms energy: -69.656453 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -224.606024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063159 (E_RNA) where: Base-Base interactions energy: -148.687 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.618 local terms energy: -76.870258 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -179.507910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.507910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.201536 (E_RNA) where: Base-Base interactions energy: -116.871 where: short stacking energy: -44.878 Base-Backbone interact. energy: 3.231 local terms energy: -67.562053 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -177.591669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.591669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.684078 (E_RNA) where: Base-Base interactions energy: -130.312 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.247 local terms energy: -52.148530 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -175.574478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.574478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.770151 (E_RNA) where: Base-Base interactions energy: -112.489 where: short stacking energy: -36.273 Base-Backbone interact. energy: -0.489 local terms energy: -64.301240 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -136.049868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.049868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.343206 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -30.878 Base-Backbone interact. energy: 0.769 local terms energy: -49.525889 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -125.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.433125 (E_RNA) where: Base-Base interactions energy: -78.128 where: short stacking energy: -21.115 Base-Backbone interact. energy: 0.254 local terms energy: -51.577231 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -235.595535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.640022 (E_RNA) where: Base-Base interactions energy: -150.460 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.343 local terms energy: -86.002927 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -221.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.049817 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.176 local terms energy: -77.709155 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -224.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.321867 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.702 local terms energy: -73.242612 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -181.005272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.594071 (E_RNA) where: Base-Base interactions energy: -117.241 where: short stacking energy: -41.755 Base-Backbone interact. energy: -0.090 local terms energy: -66.262319 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -178.072720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.118511 (E_RNA) where: Base-Base interactions energy: -119.230 where: short stacking energy: -39.860 Base-Backbone interact. energy: 0.064 local terms energy: -63.251067 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -214.464654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.464654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.868380 (E_RNA) where: Base-Base interactions energy: -148.039 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.350 local terms energy: -67.778138 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -143.043323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.043323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.657195 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.477 local terms energy: -43.501917 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -150.953883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.953883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.825927 (E_RNA) where: Base-Base interactions energy: -99.490 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.398 local terms energy: -51.937870 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -4.979 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -232.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695806 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.292 local terms energy: -78.036832 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -230.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.608989 (E_RNA) where: Base-Base interactions energy: -150.286 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.416 local terms energy: -80.483946 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -214.307277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.307277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.742827 (E_RNA) where: Base-Base interactions energy: -146.752 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.081 local terms energy: -68.686327 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -190.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.071529 (E_RNA) where: Base-Base interactions energy: -124.730 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.003 local terms energy: -72.502685 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -184.421577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.421577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.691810 (E_RNA) where: Base-Base interactions energy: -125.249 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.430 local terms energy: -61.510075 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -214.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.213698 (E_RNA) where: Base-Base interactions energy: -140.008 where: short stacking energy: -50.721 Base-Backbone interact. energy: 0.350 local terms energy: -74.555013 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -99.915058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.787492 (E_RNA) where: Base-Base interactions energy: -58.285 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.277 local terms energy: -55.283396 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 13.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -152.102893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.102893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.767102 (E_RNA) where: Base-Base interactions energy: -99.197 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.287 local terms energy: -53.282480 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -4.358 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -245.658763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769803 (E_RNA) where: Base-Base interactions energy: -158.804 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.286 local terms energy: -86.705589 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -223.572989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.531010 (E_RNA) where: Base-Base interactions energy: -145.224 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.350 local terms energy: -80.118535 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -216.599634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204906 (E_RNA) where: Base-Base interactions energy: -141.392 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.258 local terms energy: -75.555183 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -184.597678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.860140 (E_RNA) where: Base-Base interactions energy: -117.509 where: short stacking energy: -49.782 Base-Backbone interact. energy: -0.114 local terms energy: -72.366447 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -205.951367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.951367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.193731 (E_RNA) where: Base-Base interactions energy: -141.749 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.327 local terms energy: -65.244687 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -169.856003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.856003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.609970 (E_RNA) where: Base-Base interactions energy: -114.221 where: short stacking energy: -39.360 Base-Backbone interact. energy: -1.881 local terms energy: -59.507673 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -157.534643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.534643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.821962 (E_RNA) where: Base-Base interactions energy: -103.959 where: short stacking energy: -34.182 Base-Backbone interact. energy: 1.096 local terms energy: -54.958474 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -9.457 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -101.411624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.411624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.449492 (E_RNA) where: Base-Base interactions energy: -67.845 where: short stacking energy: -23.175 Base-Backbone interact. energy: 0.579 local terms energy: -46.287053 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -241.265376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.366573 (E_RNA) where: Base-Base interactions energy: -158.214 where: short stacking energy: -74.291 Base-Backbone interact. energy: 0.153 local terms energy: -83.304843 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -223.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658999 (E_RNA) where: Base-Base interactions energy: -147.994 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.496 local terms energy: -75.169302 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -229.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.305150 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.229 local terms energy: -78.366615 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -189.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.964996 (E_RNA) where: Base-Base interactions energy: -125.558 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.112 local terms energy: -69.952847 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -194.064120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.064120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368384 (E_RNA) where: Base-Base interactions energy: -142.202 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.396 local terms energy: -54.089288 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -9.000 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -168.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.329877 (E_RNA) where: Base-Base interactions energy: -108.300 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.682 local terms energy: -60.397751 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -154.006797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.006797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.698864 (E_RNA) where: Base-Base interactions energy: -100.920 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.644 local terms energy: -61.135363 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -125.282172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.196365 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.189 local terms energy: -56.850066 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -246.885215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.885215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.942100 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -73.529 Base-Backbone interact. energy: 1.093 local terms energy: -88.863487 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -218.168703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.568830 (E_RNA) where: Base-Base interactions energy: -145.943 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.666 local terms energy: -71.960576 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -225.701051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.701051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485732 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.199 local terms energy: -74.393752 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -191.128065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.153166 (E_RNA) where: Base-Base interactions energy: -127.131 where: short stacking energy: -52.375 Base-Backbone interact. energy: 1.998 local terms energy: -69.941272 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -195.433909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.433909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.669402 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.434 local terms energy: -62.778731 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -155.626700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.626700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.787960 (E_RNA) where: Base-Base interactions energy: -104.854 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.386 local terms energy: -53.547556 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 3.161 (S_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: 356 Temperature: 1.285714 Total energy: -154.649514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.649514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.600714 (E_RNA) where: Base-Base interactions energy: -99.424 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.497 local terms energy: -59.679888 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 4.951 (S_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: 356 Temperature: 1.350000 Total energy: -132.051117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.890631 (E_RNA) where: Base-Base interactions energy: -77.937 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.462 local terms energy: -56.492407 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 2.840 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -239.609797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.799290 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -71.562 Base-Backbone interact. energy: 0.520 local terms energy: -85.617965 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -220.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.118877 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.256 local terms energy: -75.487623 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -229.639598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.639598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.515959 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -63.757 Base-Backbone interact. energy: -0.228 local terms energy: -79.691168 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -199.064230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497020 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.213 local terms energy: -67.032520 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -170.202389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.202389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.262345 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.143 local terms energy: -65.944299 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -157.130300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.130300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.875669 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.676 local terms energy: -58.231730 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -2.007 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -151.721677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.721677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.549778 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.398 local terms energy: -53.784300 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -117.891607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496441 (E_RNA) where: Base-Base interactions energy: -85.145 where: short stacking energy: -20.595 Base-Backbone interact. energy: -0.212 local terms energy: -42.139330 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -235.998105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.998105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.361772 (E_RNA) where: Base-Base interactions energy: -155.993 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.429 local terms energy: -80.238150 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -206.308935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.308935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.541068 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.505 local terms energy: -62.766916 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -222.341411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.341411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.932452 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.199 local terms energy: -74.527654 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -206.722931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.118961 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.513 local terms energy: -70.001550 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -187.532389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.943807 (E_RNA) where: Base-Base interactions energy: -117.808 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.470 local terms energy: -69.666442 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -182.409968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.052393 (E_RNA) where: Base-Base interactions energy: -115.382 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.475 local terms energy: -69.376771 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -152.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.457757 (E_RNA) where: Base-Base interactions energy: -100.055 where: short stacking energy: -34.674 Base-Backbone interact. energy: -0.400 local terms energy: -58.885285 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -120.352585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.352585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.393318 (E_RNA) where: Base-Base interactions energy: -82.810 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.169 local terms energy: -42.556036 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -239.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.375332 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -74.875 Base-Backbone interact. energy: 0.027 local terms energy: -84.051782 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -228.103919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.103919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348027 (E_RNA) where: Base-Base interactions energy: -157.519 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.063 local terms energy: -70.765596 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -203.187457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.416766 (E_RNA) where: Base-Base interactions energy: -136.662 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.048 local terms energy: -66.706467 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -180.945734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.945734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.119284 (E_RNA) where: Base-Base interactions energy: -114.129 where: short stacking energy: -44.732 Base-Backbone interact. energy: -0.552 local terms energy: -67.437964 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -195.563731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.563731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.167864 (E_RNA) where: Base-Base interactions energy: -135.033 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.237 local terms energy: -63.507620 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -148.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.303494 (E_RNA) where: Base-Base interactions energy: -93.654 where: short stacking energy: -38.292 Base-Backbone interact. energy: 0.984 local terms energy: -64.702295 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -153.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.540091 (E_RNA) where: Base-Base interactions energy: -89.322 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.215 local terms energy: -67.514293 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -124.266487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.266487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.131142 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.046 local terms energy: -43.422154 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: 1.963 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 4.865 (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: 360 Temperature: 0.900000 Total energy: -234.273713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.273713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.536806 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.348 local terms energy: -82.156135 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -220.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.464139 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -58.700 Base-Backbone interact. energy: -0.144 local terms energy: -80.741853 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -181.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.612242 (E_RNA) where: Base-Base interactions energy: -118.003 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.568 local terms energy: -65.041597 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -7.690 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -198.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.187451 (E_RNA) where: Base-Base interactions energy: -132.234 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.091 local terms energy: -67.176129 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -197.776908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.776908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.406596 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -55.748 Base-Backbone interact. energy: 0.826 local terms energy: -65.716350 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -150.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920487 (E_RNA) where: Base-Base interactions energy: -98.733 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.975 local terms energy: -52.212094 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -135.492874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.492874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.768870 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.102 local terms energy: -52.614387 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -156.301870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.301870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.443247 (E_RNA) where: Base-Base interactions energy: -105.302 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.038 local terms energy: -58.103642 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.838 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -245.830219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.943344 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.178 local terms energy: -85.909471 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -220.161912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.161912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.988374 (E_RNA) where: Base-Base interactions energy: -149.663 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.262 local terms energy: -71.062820 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -15.529 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -170.461169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.461169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.871612 (E_RNA) where: Base-Base interactions energy: -105.966 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.853 local terms energy: -67.139009 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -201.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.711790 (E_RNA) where: Base-Base interactions energy: -132.939 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.314 local terms energy: -71.039408 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -178.617797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.617797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.863602 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.360 local terms energy: -59.401294 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -141.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.419078 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.315 local terms energy: -57.060514 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -146.504427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.504427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.304998 (E_RNA) where: Base-Base interactions energy: -94.675 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.944 local terms energy: -52.685276 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -140.156567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.156567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.473837 (E_RNA) where: Base-Base interactions energy: -91.742 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.301 local terms energy: -55.464317 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -230.744893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.055314 (E_RNA) where: Base-Base interactions energy: -149.412 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.147 local terms energy: -81.495680 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -214.779463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.779463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017840 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.126 local terms energy: -71.982977 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -214.287414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.287414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.966809 (E_RNA) where: Base-Base interactions energy: -143.941 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.329 local terms energy: -70.696570 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -190.741419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.741419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249780 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -45.318 Base-Backbone interact. energy: -0.688 local terms energy: -63.707262 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -178.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700241 (E_RNA) where: Base-Base interactions energy: -123.935 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.161 local terms energy: -59.246223 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -124.264558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.264558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023582 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.284 local terms energy: -53.800819 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 6.759 (S_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: 362 Temperature: 1.285714 Total energy: -177.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.749336 (E_RNA) where: Base-Base interactions energy: -120.412 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.286 local terms energy: -61.051780 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -111.582550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.582550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.598555 (E_RNA) where: Base-Base interactions energy: -72.256 where: short stacking energy: -19.482 Base-Backbone interact. energy: -1.291 local terms energy: -46.052024 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: 0.402 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -243.619242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.619242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.792473 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.239 local terms energy: -88.472065 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -213.946530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.946530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.341526 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.027 local terms energy: -73.778641 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -217.471667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.471667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.779210 (E_RNA) where: Base-Base interactions energy: -152.820 where: short stacking energy: -62.681 Base-Backbone interact. energy: -0.459 local terms energy: -66.933181 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -190.585680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.978525 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.808 local terms energy: -61.021545 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -180.496936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.496936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.623591 (E_RNA) where: Base-Base interactions energy: -115.083 where: short stacking energy: -40.978 Base-Backbone interact. energy: -0.852 local terms energy: -65.689250 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -157.469489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.469489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.157199 (E_RNA) where: Base-Base interactions energy: -99.622 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.728 local terms energy: -61.807630 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -143.769938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.769938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.823572 (E_RNA) where: Base-Base interactions energy: -94.165 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.113 local terms energy: -54.545401 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 5.054 (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: 363 Temperature: 1.350000 Total energy: -123.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039894 (E_RNA) where: Base-Base interactions energy: -85.850 where: short stacking energy: -34.667 Base-Backbone interact. energy: 1.874 local terms energy: -46.064119 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -232.464983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.910286 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -62.212 Base-Backbone interact. energy: 0.407 local terms energy: -85.180425 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -221.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.844503 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.012 local terms energy: -79.368242 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -16.542 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: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -210.976696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.990327 (E_RNA) where: Base-Base interactions energy: -137.073 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.245 local terms energy: -74.559039 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -218.524631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.524631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.563323 (E_RNA) where: Base-Base interactions energy: -146.469 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.300 local terms energy: -71.988398 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -175.406416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.406416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.709176 (E_RNA) where: Base-Base interactions energy: -122.859 where: short stacking energy: -49.510 Base-Backbone interact. energy: 1.240 local terms energy: -57.173447 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -121.581944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.581944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.070838 (E_RNA) where: Base-Base interactions energy: -73.784 where: short stacking energy: -26.336 Base-Backbone interact. energy: -0.185 local terms energy: -54.101823 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: 3.417 tors. eta vs tors. theta energy: -9.985 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -173.179080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.599854 (E_RNA) where: Base-Base interactions energy: -112.564 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.221 local terms energy: -62.814518 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -131.386142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.386142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.998322 (E_RNA) where: Base-Base interactions energy: -79.566 where: short stacking energy: -17.052 Base-Backbone interact. energy: -0.018 local terms energy: -56.414175 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 4.612 (S_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: 365 Temperature: 0.900000 Total energy: -224.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.525858 (E_RNA) where: Base-Base interactions energy: -144.347 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.045 local terms energy: -81.133805 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -216.137893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526956 (E_RNA) where: Base-Base interactions energy: -144.389 where: short stacking energy: -56.396 Base-Backbone interact. energy: -0.252 local terms energy: -73.101774 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -228.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.146811 (E_RNA) where: Base-Base interactions energy: -148.454 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.029 local terms energy: -79.663697 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -209.105083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.105083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.579279 (E_RNA) where: Base-Base interactions energy: -145.675 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.465 local terms energy: -67.215268 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -178.587804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.587804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.858048 (E_RNA) where: Base-Base interactions energy: -119.004 where: short stacking energy: -39.129 Base-Backbone interact. energy: -0.282 local terms energy: -61.571833 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -149.594331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.594331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.803537 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.601 local terms energy: -51.189253 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -1.886 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -130.675618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.760614 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.767 local terms energy: -58.646447 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -105.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.681524 (E_RNA) where: Base-Base interactions energy: -58.551 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.972 local terms energy: -58.158380 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -218.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442617 (E_RNA) where: Base-Base interactions energy: -142.343 where: short stacking energy: -58.418 Base-Backbone interact. energy: -0.255 local terms energy: -78.821695 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -221.168467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.168467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.308785 (E_RNA) where: Base-Base interactions energy: -143.932 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.180 local terms energy: -77.195930 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -215.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.480563 (E_RNA) where: Base-Base interactions energy: -139.793 where: short stacking energy: -53.971 Base-Backbone interact. energy: -0.393 local terms energy: -77.790697 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -214.471631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.471631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.562722 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -62.278 Base-Backbone interact. energy: -0.095 local terms energy: -66.245619 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -179.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.862038 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.003 local terms energy: -55.937929 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -154.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.110915 (E_RNA) where: Base-Base interactions energy: -103.962 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.218 local terms energy: -57.985694 where: bonds (distance) C4'-P energy: -8.383 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -130.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.856831 (E_RNA) where: Base-Base interactions energy: -91.537 where: short stacking energy: -23.255 Base-Backbone interact. energy: -0.335 local terms energy: -42.231001 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -88.417244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.417244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.736593 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -15.921 Base-Backbone interact. energy: -1.495 local terms energy: -45.874492 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -230.375796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410593 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.058 local terms energy: -77.220530 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -222.302233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.302233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.685466 (E_RNA) where: Base-Base interactions energy: -154.068 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.503 local terms energy: -73.420223 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -224.397633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.397633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.084806 (E_RNA) where: Base-Base interactions energy: -151.390 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.187 local terms energy: -75.598268 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -185.564409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.564409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.744873 (E_RNA) where: Base-Base interactions energy: -121.394 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.607 local terms energy: -65.744088 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -198.944086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.292454 (E_RNA) where: Base-Base interactions energy: -126.582 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.240 local terms energy: -72.470679 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -138.247368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.247368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.524901 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -25.122 Base-Backbone interact. energy: 0.554 local terms energy: -60.278236 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -160.066833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.066833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.227720 (E_RNA) where: Base-Base interactions energy: -102.221 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.302 local terms energy: -60.704671 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -92.933785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.933785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.504816 (E_RNA) where: Base-Base interactions energy: -56.417 where: short stacking energy: -17.499 Base-Backbone interact. energy: -0.498 local terms energy: -43.589842 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 7.571 (S_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: 368 Temperature: 0.900000 Total energy: -236.844154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.844154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.897675 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.384 local terms energy: -82.904766 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -219.665629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.665629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.775862 (E_RNA) where: Base-Base interactions energy: -142.905 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.750 local terms energy: -76.120786 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -224.291053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.291053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.583553 (E_RNA) where: Base-Base interactions energy: -149.262 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.429 local terms energy: -75.359002 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -196.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.374363 (E_RNA) where: Base-Base interactions energy: -128.923 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.874 local terms energy: -70.576741 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -213.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.204718 (E_RNA) where: Base-Base interactions energy: -148.423 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.033 local terms energy: -65.748005 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -151.703922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.043767 (E_RNA) where: Base-Base interactions energy: -93.292 where: short stacking energy: -34.516 Base-Backbone interact. energy: 0.268 local terms energy: -65.757483 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -168.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484309 (E_RNA) where: Base-Base interactions energy: -111.469 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.410 local terms energy: -59.914826 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -80.218448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.218448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.877841 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -16.441 Base-Backbone interact. energy: -0.297 local terms energy: -48.265317 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -233.395710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.395710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.438259 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.302 local terms energy: -77.573070 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -235.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.739229 (E_RNA) where: Base-Base interactions energy: -159.118 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.463 local terms energy: -77.136316 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -224.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.047629 (E_RNA) where: Base-Base interactions energy: -145.344 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.582 local terms energy: -79.121734 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -200.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733340 (E_RNA) where: Base-Base interactions energy: -132.603 where: short stacking energy: -57.072 Base-Backbone interact. energy: 1.228 local terms energy: -73.358801 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -179.803807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.613267 (E_RNA) where: Base-Base interactions energy: -116.141 where: short stacking energy: -41.709 Base-Backbone interact. energy: -0.272 local terms energy: -65.200403 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -167.722052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.855614 (E_RNA) where: Base-Base interactions energy: -98.871 where: short stacking energy: -28.428 Base-Backbone interact. energy: 1.434 local terms energy: -73.898730 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -149.635573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.635573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.533492 (E_RNA) where: Base-Base interactions energy: -93.189 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.027 local terms energy: -65.257810 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -118.079033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.079033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.523719 (E_RNA) where: Base-Base interactions energy: -72.733 where: short stacking energy: -27.293 Base-Backbone interact. energy: 0.535 local terms energy: -52.324933 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -238.949898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.174391 (E_RNA) where: Base-Base interactions energy: -159.288 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.225 local terms energy: -80.043394 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -222.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.992064 (E_RNA) where: Base-Base interactions energy: -156.403 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.353 local terms energy: -68.986143 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -207.991931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.991931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.133129 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.189 local terms energy: -67.266641 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -230.701211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.816289 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.506 local terms energy: -72.589428 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -192.082578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.087814 (E_RNA) where: Base-Base interactions energy: -124.385 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.371 local terms energy: -70.332125 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -176.722519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.722519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.043919 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -53.825 Base-Backbone interact. energy: -0.728 local terms energy: -63.388587 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 1.321 (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: 1 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -153.839317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.839317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.992642 (E_RNA) where: Base-Base interactions energy: -103.070 where: short stacking energy: -42.955 Base-Backbone interact. energy: 0.889 local terms energy: -56.881262 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -0.688 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -115.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.049084 (E_RNA) where: Base-Base interactions energy: -74.164 where: short stacking energy: -30.303 Base-Backbone interact. energy: -0.309 local terms energy: -53.118744 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -243.869000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.869000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.680351 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.416 local terms energy: -85.358109 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -222.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.945648 (E_RNA) where: Base-Base interactions energy: -154.493 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.618 local terms energy: -71.451747 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -204.004487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199962 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.288 local terms energy: -70.429981 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -227.103070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.103070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.566943 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -58.288 Base-Backbone interact. energy: -0.290 local terms energy: -84.352888 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -167.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.998453 (E_RNA) where: Base-Base interactions energy: -110.443 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.940 local terms energy: -57.615427 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -166.164373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.164373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.953681 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.547 local terms energy: -60.063579 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -128.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.583603 (E_RNA) where: Base-Base interactions energy: -78.300 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.473 local terms energy: -53.830640 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -104.127346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.127346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386399 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -18.138 Base-Backbone interact. energy: -0.319 local terms energy: -55.520819 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -241.074157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.074157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.128102 (E_RNA) where: Base-Base interactions energy: -164.167 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.455 local terms energy: -76.542547 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -220.623061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.357652 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.452 local terms energy: -78.397738 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -226.842464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.842464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.365120 (E_RNA) where: Base-Base interactions energy: -149.992 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.207 local terms energy: -77.843199 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -210.731477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.731477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.040172 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -58.887 Base-Backbone interact. energy: 0.874 local terms energy: -68.664969 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -14.759 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -191.416218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.416218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.054688 (E_RNA) where: Base-Base interactions energy: -121.632 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.240 local terms energy: -72.183225 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -174.241933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.241933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.810583 (E_RNA) where: Base-Base interactions energy: -116.846 where: short stacking energy: -40.016 Base-Backbone interact. energy: -0.330 local terms energy: -58.634623 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -111.816006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.816006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.898542 (E_RNA) where: Base-Base interactions energy: -75.753 where: short stacking energy: -33.498 Base-Backbone interact. energy: 0.287 local terms energy: -49.433257 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 13.083 (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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -123.370852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.370852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.001777 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -21.109 Base-Backbone interact. energy: -0.182 local terms energy: -52.187264 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -237.720653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.720653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.741172 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.324 local terms energy: -83.159758 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -19.127 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: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -222.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.456887 (E_RNA) where: Base-Base interactions energy: -139.838 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.387 local terms energy: -85.693053 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -215.775952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.775952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247535 (E_RNA) where: Base-Base interactions energy: -146.325 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.283 local terms energy: -71.236893 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -183.073919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.603932 (E_RNA) where: Base-Base interactions energy: -116.622 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.009 local terms energy: -70.184582 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -197.520434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.520434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634307 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.092 local terms energy: -64.963879 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -184.396926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.396926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.579455 (E_RNA) where: Base-Base interactions energy: -114.042 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.331 local terms energy: -71.205639 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -126.958569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.958569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700738 (E_RNA) where: Base-Base interactions energy: -77.973 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.783 local terms energy: -53.944883 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 5.742 (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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -120.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.689783 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.139 local terms energy: -49.341738 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -224.975252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.975252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.097911 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -60.357 Base-Backbone interact. energy: 0.034 local terms energy: -81.631236 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -239.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.692478 (E_RNA) where: Base-Base interactions energy: -160.819 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.562 local terms energy: -78.311397 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -18.604 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: 5 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -223.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282926 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.183 local terms energy: -79.203053 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -178.708062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.708062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.829477 (E_RNA) where: Base-Base interactions energy: -124.130 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.391 local terms energy: -60.038517 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -173.629404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.629404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.403321 (E_RNA) where: Base-Base interactions energy: -116.760 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.585 local terms energy: -59.151463 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -182.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.486962 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.198 local terms energy: -53.162364 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -129.711412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.711412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.918222 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.362 local terms energy: -48.937920 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -140.028775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.028775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.645543 (E_RNA) where: Base-Base interactions energy: -89.841 where: short stacking energy: -38.753 Base-Backbone interact. energy: 2.444 local terms energy: -59.258728 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -226.234531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.234531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.367060 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.350 local terms energy: -74.254435 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -224.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911568 (E_RNA) where: Base-Base interactions energy: -151.207 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.410 local terms energy: -74.157963 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -220.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882950 (E_RNA) where: Base-Base interactions energy: -139.179 where: short stacking energy: -56.606 Base-Backbone interact. energy: 0.099 local terms energy: -82.093785 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.392 (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: 7 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -181.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731594 (E_RNA) where: Base-Base interactions energy: -119.958 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.695 local terms energy: -63.434961 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -170.577532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.577532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861227 (E_RNA) where: Base-Base interactions energy: -115.059 where: short stacking energy: -45.037 Base-Backbone interact. energy: 0.082 local terms energy: -61.883882 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 6.284 (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: 8 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -185.892978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.892978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.243726 (E_RNA) where: Base-Base interactions energy: -124.708 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.278 local terms energy: -62.257714 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -144.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984314 (E_RNA) where: Base-Base interactions energy: -84.748 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.295 local terms energy: -64.317498 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -133.954456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.954456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.310069 (E_RNA) where: Base-Base interactions energy: -81.603 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.157 local terms energy: -57.471656 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -228.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044767 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.332 local terms energy: -82.103812 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -216.153184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.153184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764656 (E_RNA) where: Base-Base interactions energy: -142.387 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.518 local terms energy: -75.109653 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -215.502327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.502327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611288 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.268 local terms energy: -76.920504 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -182.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.755079 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.655 local terms energy: -63.470590 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -198.935818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.350519 (E_RNA) where: Base-Base interactions energy: -135.483 where: short stacking energy: -48.073 Base-Backbone interact. energy: 1.462 local terms energy: -65.329524 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -166.352179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.352179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.230287 (E_RNA) where: Base-Base interactions energy: -112.176 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.388 local terms energy: -57.665774 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -134.026845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.026845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.575725 (E_RNA) where: Base-Base interactions energy: -89.336 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.311 local terms energy: -50.928493 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -123.891475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.891475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.595683 (E_RNA) where: Base-Base interactions energy: -85.479 where: short stacking energy: -19.618 Base-Backbone interact. energy: 2.079 local terms energy: -45.195794 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -8.937 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -238.725183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.725183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936277 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.277 local terms energy: -74.736175 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -225.507685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.025852 (E_RNA) where: Base-Base interactions energy: -147.329 where: short stacking energy: -63.370 Base-Backbone interact. energy: 0.552 local terms energy: -80.223031 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -219.694070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.694070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.712619 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.334 local terms energy: -72.572194 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -189.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.609744 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -43.315 Base-Backbone interact. energy: -0.091 local terms energy: -62.621169 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -172.779709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.779709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.999831 (E_RNA) where: Base-Base interactions energy: -122.475 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.691 local terms energy: -51.078711 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -173.948020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.948020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.462312 (E_RNA) where: Base-Base interactions energy: -114.203 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.110 local terms energy: -63.149150 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -134.163397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.163397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.796836 (E_RNA) where: Base-Base interactions energy: -85.195 where: short stacking energy: -25.047 Base-Backbone interact. energy: 0.372 local terms energy: -53.973710 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 4.633 (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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -113.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.472912 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -23.312 Base-Backbone interact. energy: -1.085 local terms energy: -48.868729 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -229.695271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.256749 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.226 local terms energy: -83.313542 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -241.224252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.224252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328704 (E_RNA) where: Base-Base interactions energy: -160.790 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.319 local terms energy: -80.219900 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -220.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.818545 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -59.650 Base-Backbone interact. energy: 0.759 local terms energy: -74.385882 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -213.543926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.543926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.776121 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.312 local terms energy: -71.792702 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -182.877341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.877341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.302053 (E_RNA) where: Base-Base interactions energy: -123.696 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.465 local terms energy: -62.140970 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -165.034738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.034738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525571 (E_RNA) where: Base-Base interactions energy: -109.961 where: short stacking energy: -39.718 Base-Backbone interact. energy: 0.088 local terms energy: -57.652397 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 2.491 (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: 1 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -136.942051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.942051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.218493 (E_RNA) where: Base-Base interactions energy: -80.555 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.184 local terms energy: -61.479813 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -137.295400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.295400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.469810 (E_RNA) where: Base-Base interactions energy: -92.167 where: short stacking energy: -38.150 Base-Backbone interact. energy: -0.447 local terms energy: -51.653205 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -233.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.412170 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.433 local terms energy: -79.821100 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -228.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.197387 (E_RNA) where: Base-Base interactions energy: -152.377 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.298 local terms energy: -75.834935 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -228.856314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.856314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033823 (E_RNA) where: Base-Base interactions energy: -160.429 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.395 local terms energy: -68.210555 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -216.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.462646 (E_RNA) where: Base-Base interactions energy: -140.967 where: short stacking energy: -58.009 Base-Backbone interact. energy: 2.120 local terms energy: -78.356727 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -165.439258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.439258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.791612 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.516 local terms energy: -65.080849 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -127.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.567936 (E_RNA) where: Base-Base interactions energy: -81.695 where: short stacking energy: -25.578 Base-Backbone interact. energy: -0.064 local terms energy: -50.809079 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -171.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.806648 (E_RNA) where: Base-Base interactions energy: -111.714 where: short stacking energy: -40.053 Base-Backbone interact. energy: -1.524 local terms energy: -61.882208 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.796404 (E_RNA) where: Base-Base interactions energy: -83.746 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.696 local terms energy: -62.217477 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -214.602523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.989464 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.117 local terms energy: -70.077091 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -228.680693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.680693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.874484 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.380 local terms energy: -78.116143 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.194 (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: 5 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -210.532359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202491 (E_RNA) where: Base-Base interactions energy: -135.997 where: short stacking energy: -58.793 Base-Backbone interact. energy: -0.207 local terms energy: -76.422218 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -213.764613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.764613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.092355 (E_RNA) where: Base-Base interactions energy: -139.888 where: short stacking energy: -61.019 Base-Backbone interact. energy: -0.245 local terms energy: -75.644115 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -134.846304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.846304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.877380 (E_RNA) where: Base-Base interactions energy: -97.785 where: short stacking energy: -38.363 Base-Backbone interact. energy: 2.494 local terms energy: -44.536969 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -172.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.924671 (E_RNA) where: Base-Base interactions energy: -111.826 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.330 local terms energy: -61.768361 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -133.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.359115 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.637 local terms energy: -48.573608 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -156.927906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.927906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.060566 (E_RNA) where: Base-Base interactions energy: -93.454 where: short stacking energy: -36.070 Base-Backbone interact. energy: -1.004 local terms energy: -64.329719 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -218.052723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.052723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.559141 (E_RNA) where: Base-Base interactions energy: -151.692 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.130 local terms energy: -66.736452 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -215.744171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.744171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.827504 (E_RNA) where: Base-Base interactions energy: -138.109 where: short stacking energy: -49.038 Base-Backbone interact. energy: 0.016 local terms energy: -77.734685 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -211.676832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.676832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.860024 (E_RNA) where: Base-Base interactions energy: -145.304 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.439 local terms energy: -66.926697 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -7.500 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -207.855695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.855695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320511 (E_RNA) where: Base-Base interactions energy: -136.997 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.629 local terms energy: -72.137001 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -154.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.515218 (E_RNA) where: Base-Base interactions energy: -96.255 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.603 local terms energy: -64.440338 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -169.665203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.665203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121453 (E_RNA) where: Base-Base interactions energy: -107.505 where: short stacking energy: -41.008 Base-Backbone interact. energy: 3.873 local terms energy: -68.489135 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -145.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.565541 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.112 local terms energy: -60.267487 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -143.464866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.464866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.047992 (E_RNA) where: Base-Base interactions energy: -97.613 where: short stacking energy: -30.791 Base-Backbone interact. energy: 1.803 local terms energy: -50.238159 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -225.498040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.654604 (E_RNA) where: Base-Base interactions energy: -144.560 where: short stacking energy: -58.703 Base-Backbone interact. energy: -0.108 local terms energy: -81.266267 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -220.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.981880 (E_RNA) where: Base-Base interactions energy: -153.530 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.102 local terms energy: -67.349872 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -212.798125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.798125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.798125 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -54.517 Base-Backbone interact. energy: -0.545 local terms energy: -74.559088 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -213.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.465532 (E_RNA) where: Base-Base interactions energy: -136.765 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.341 local terms energy: -76.769552 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -164.226815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.226815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.193726 (E_RNA) where: Base-Base interactions energy: -112.147 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.553 local terms energy: -56.504473 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -169.898328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.968784 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -45.388 Base-Backbone interact. energy: 0.044 local terms energy: -56.245625 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -2.228 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -142.843957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.075668 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -33.839 Base-Backbone interact. energy: -0.418 local terms energy: -55.799577 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -147.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.454762 (E_RNA) where: Base-Base interactions energy: -90.393 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.698 local terms energy: -59.363853 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -223.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.002864 (E_RNA) where: Base-Base interactions energy: -129.086 where: short stacking energy: -59.783 Base-Backbone interact. energy: -0.100 local terms energy: -96.794174 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -227.766923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.130785 (E_RNA) where: Base-Base interactions energy: -150.825 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.185 local terms energy: -77.121008 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -201.403662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.403662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.862142 (E_RNA) where: Base-Base interactions energy: -138.795 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.383 local terms energy: -63.684303 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -8.829 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -222.350929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.350929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.788053 (E_RNA) where: Base-Base interactions energy: -139.754 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.361 local terms energy: -82.672507 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -162.334299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.334299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.486953 (E_RNA) where: Base-Base interactions energy: -105.132 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.479 local terms energy: -62.024523 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -145.798545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.798545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.388604 (E_RNA) where: Base-Base interactions energy: -92.105 where: short stacking energy: -40.267 Base-Backbone interact. energy: -0.093 local terms energy: -57.686128 where: bonds (distance) C4'-P energy: -6.948 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -156.359006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.359006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.033604 (E_RNA) where: Base-Base interactions energy: -104.712 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.757 local terms energy: -56.565370 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 5.675 (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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -138.509655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.509655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.415564 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -31.732 Base-Backbone interact. energy: 3.303 local terms energy: -50.770380 where: bonds (distance) C4'-P energy: -6.887 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -223.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.531713 (E_RNA) where: Base-Base interactions energy: -147.887 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.288 local terms energy: -75.357362 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -225.376952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.376952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.210902 (E_RNA) where: Base-Base interactions energy: -143.631 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.104 local terms energy: -84.427981 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -210.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.956529 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.378 local terms energy: -77.957192 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -201.790635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.790635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858717 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.238 local terms energy: -66.378232 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -166.802896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.802896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.440386 (E_RNA) where: Base-Base interactions energy: -100.332 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.158 local terms energy: -71.427489 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -134.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.909048 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -24.969 Base-Backbone interact. energy: -0.226 local terms energy: -55.929524 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -157.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136722 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -35.492 Base-Backbone interact. energy: 0.271 local terms energy: -44.900535 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -2.013 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -144.230623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.230623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.259067 (E_RNA) where: Base-Base interactions energy: -109.427 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.673 local terms energy: -37.159750 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: 0.813 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -229.515616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609635 (E_RNA) where: Base-Base interactions energy: -150.838 where: short stacking energy: -65.439 Base-Backbone interact. energy: -0.148 local terms energy: -78.624288 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -217.156303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.156303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.144093 (E_RNA) where: Base-Base interactions energy: -140.288 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.012 local terms energy: -80.147415 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -210.074099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.226443 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.443 local terms energy: -71.821877 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -166.823495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.823495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.902350 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.219 local terms energy: -47.813310 where: bonds (distance) C4'-P energy: -5.190 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -196.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.301056 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.421 local terms energy: -70.184563 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -128.184438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.776023 (E_RNA) where: Base-Base interactions energy: -81.865 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.974 local terms energy: -52.936804 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -126.954356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492706 (E_RNA) where: Base-Base interactions energy: -76.118 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.604 local terms energy: -55.510536 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -2.269 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -133.481910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.481910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.261989 (E_RNA) where: Base-Base interactions energy: -94.072 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.592 local terms energy: -45.597813 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 6.780 (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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -235.360097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.360097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.783475 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -69.365 Base-Backbone interact. energy: -0.311 local terms energy: -82.908078 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -222.177077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.177077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.177077 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.043 local terms energy: -79.518213 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -211.636054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.636054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973032 (E_RNA) where: Base-Base interactions energy: -132.782 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.458 local terms energy: -78.733194 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -180.658757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.658757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.056473 (E_RNA) where: Base-Base interactions energy: -135.330 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.249 local terms energy: -51.477809 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 6.398 (S_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: 386 Temperature: 1.157143 Total energy: -206.634255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.634255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.681471 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.356 local terms energy: -65.561916 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -141.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.311681 (E_RNA) where: Base-Base interactions energy: -95.616 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.817 local terms energy: -52.146636 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -1.789 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -138.777739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.777739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.054907 (E_RNA) where: Base-Base interactions energy: -91.004 where: short stacking energy: -21.451 Base-Backbone interact. energy: -2.133 local terms energy: -52.917736 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -128.953316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.972917 (E_RNA) where: Base-Base interactions energy: -91.780 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.376 local terms energy: -45.312684 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -248.821585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.821585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.071182 (E_RNA) where: Base-Base interactions energy: -158.503 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.274 local terms energy: -90.294553 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -19.092 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: 5 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -221.844823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.844823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.016143 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -60.380 Base-Backbone interact. energy: 0.545 local terms energy: -80.590408 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -215.712662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.712662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.069427 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.798 local terms energy: -75.063574 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -199.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.003321 (E_RNA) where: Base-Base interactions energy: -129.765 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.288 local terms energy: -72.216702 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -179.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.418970 (E_RNA) where: Base-Base interactions energy: -120.599 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.484 local terms energy: -65.028394 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -146.833803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.833803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.676624 (E_RNA) where: Base-Base interactions energy: -103.340 where: short stacking energy: -28.397 Base-Backbone interact. energy: 1.411 local terms energy: -48.747724 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -173.043080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162865 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.158 local terms energy: -65.860913 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -122.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269458 (E_RNA) where: Base-Base interactions energy: -74.436 where: short stacking energy: -18.259 Base-Backbone interact. energy: -0.078 local terms energy: -53.754483 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -235.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356540 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.449 local terms energy: -77.070792 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -220.589945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.589945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.919037 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -64.543 Base-Backbone interact. energy: 1.557 local terms energy: -77.450624 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -219.602072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321304 (E_RNA) where: Base-Base interactions energy: -138.252 where: short stacking energy: -56.970 Base-Backbone interact. energy: -0.957 local terms energy: -81.652249 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -206.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888905 (E_RNA) where: Base-Base interactions energy: -132.131 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.631 local terms energy: -75.925544 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -170.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.893160 (E_RNA) where: Base-Base interactions energy: -109.225 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.621 local terms energy: -64.550771 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -169.384976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.384976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.302215 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.170 local terms energy: -62.330635 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -169.277648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.767670 (E_RNA) where: Base-Base interactions energy: -111.428 where: short stacking energy: -53.029 Base-Backbone interact. energy: 0.904 local terms energy: -64.385492 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -114.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.118832 (E_RNA) where: Base-Base interactions energy: -71.285 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.873 local terms energy: -54.960660 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -243.575009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.575009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.358935 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.391 local terms energy: -80.620306 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.784 (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: 6 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -222.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.234593 (E_RNA) where: Base-Base interactions energy: -140.022 where: short stacking energy: -58.451 Base-Backbone interact. energy: -0.958 local terms energy: -82.216128 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -207.402852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.635142 (E_RNA) where: Base-Base interactions energy: -141.564 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.042 local terms energy: -67.879486 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -181.697278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.697278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.095243 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.583 local terms energy: -67.554696 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -8.881 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: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -194.321569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.321569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.117894 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.122 local terms energy: -60.451437 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -166.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296458 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.029 local terms energy: -73.702389 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -159.526137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.526137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.334570 (E_RNA) where: Base-Base interactions energy: -111.777 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.246 local terms energy: -54.310901 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 6.808 (S_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: 389 Temperature: 1.350000 Total energy: -123.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.837965 (E_RNA) where: Base-Base interactions energy: -82.791 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.122 local terms energy: -41.925585 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -234.945067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.945067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.198064 (E_RNA) where: Base-Base interactions energy: -147.343 where: short stacking energy: -62.898 Base-Backbone interact. energy: -0.345 local terms energy: -88.890818 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -218.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041937 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.596 local terms energy: -71.179313 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -207.242047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620264 (E_RNA) where: Base-Base interactions energy: -136.349 where: short stacking energy: -49.415 Base-Backbone interact. energy: -0.323 local terms energy: -70.948252 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -185.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.941980 (E_RNA) where: Base-Base interactions energy: -127.782 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.692 local terms energy: -60.468870 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -167.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.861604 (E_RNA) where: Base-Base interactions energy: -124.068 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.078 local terms energy: -46.018698 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -183.055043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.471659 (E_RNA) where: Base-Base interactions energy: -119.795 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.065 local terms energy: -64.119825 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -142.476162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.476162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.843425 (E_RNA) where: Base-Base interactions energy: -94.959 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.137 local terms energy: -49.747075 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -147.697908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.697908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.079344 (E_RNA) where: Base-Base interactions energy: -104.201 where: short stacking energy: -36.533 Base-Backbone interact. energy: 2.034 local terms energy: -53.217778 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -240.016624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.016624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516796 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.296 local terms energy: -87.222307 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -221.028844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.028844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.171346 (E_RNA) where: Base-Base interactions energy: -144.925 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.219 local terms energy: -76.558987 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -219.609483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.609483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831120 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.506 local terms energy: -73.095163 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -160.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.689660 (E_RNA) where: Base-Base interactions energy: -108.681 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.679 local terms energy: -56.329639 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -166.652203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.903139 (E_RNA) where: Base-Base interactions energy: -113.688 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.696 local terms energy: -53.518699 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -195.372966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.648534 (E_RNA) where: Base-Base interactions energy: -134.328 where: short stacking energy: -44.674 Base-Backbone interact. energy: 0.058 local terms energy: -62.520687 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -120.165631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.165631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.958688 (E_RNA) where: Base-Base interactions energy: -77.624 where: short stacking energy: -25.820 Base-Backbone interact. energy: -0.491 local terms energy: -46.843853 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -145.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.965158 (E_RNA) where: Base-Base interactions energy: -104.226 where: short stacking energy: -33.952 Base-Backbone interact. energy: 2.785 local terms energy: -48.523691 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -6.416 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -245.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891206 (E_RNA) where: Base-Base interactions energy: -161.016 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.319 local terms energy: -84.556096 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -221.954149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.954149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.408401 (E_RNA) where: Base-Base interactions energy: -140.758 where: short stacking energy: -53.604 Base-Backbone interact. energy: -0.052 local terms energy: -81.661846 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.454 (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: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -219.208692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.208692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.531759 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.721 local terms energy: -80.335164 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -14.023 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -186.444963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.767484 (E_RNA) where: Base-Base interactions energy: -125.617 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.274 local terms energy: -61.803052 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -191.021024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.021024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.625393 (E_RNA) where: Base-Base interactions energy: -130.530 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.011 local terms energy: -62.574787 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -166.757612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.757612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.545700 (E_RNA) where: Base-Base interactions energy: -111.796 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.979 local terms energy: -56.770572 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -149.412183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.412183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.741274 (E_RNA) where: Base-Base interactions energy: -110.667 where: short stacking energy: -40.468 Base-Backbone interact. energy: 1.942 local terms energy: -48.016409 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 7.329 (S_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: 392 Temperature: 1.350000 Total energy: -122.650159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.650159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.306104 (E_RNA) where: Base-Base interactions energy: -74.831 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.122 local terms energy: -55.375220 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -234.495228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.495228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.639060 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -70.417 Base-Backbone interact. energy: 0.061 local terms energy: -75.763537 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -221.883829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.883829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.041313 (E_RNA) where: Base-Base interactions energy: -154.517 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.303 local terms energy: -67.554930 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -214.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.708104 (E_RNA) where: Base-Base interactions energy: -139.752 where: short stacking energy: -60.333 Base-Backbone interact. energy: -1.079 local terms energy: -75.172903 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -208.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.983735 (E_RNA) where: Base-Base interactions energy: -135.065 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.424 local terms energy: -74.417532 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -202.230332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.230332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.348365 (E_RNA) where: Base-Base interactions energy: -139.820 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.344 local terms energy: -64.630276 where: bonds (distance) C4'-P energy: -9.577 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -159.306989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.306989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.931356 (E_RNA) where: Base-Base interactions energy: -105.538 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.299 local terms energy: -56.094271 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -4.403 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -138.681410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.878177 (E_RNA) where: Base-Base interactions energy: -91.504 where: short stacking energy: -43.943 Base-Backbone interact. energy: 0.948 local terms energy: -53.322079 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -122.898241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.898241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.837179 (E_RNA) where: Base-Base interactions energy: -63.376 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.708 local terms energy: -65.753366 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -243.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773152 (E_RNA) where: Base-Base interactions energy: -159.458 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.329 local terms energy: -84.486203 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -221.830700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.830700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927314 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.085 local terms energy: -71.770121 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -223.098905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300653 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -57.593 Base-Backbone interact. energy: -1.613 local terms energy: -79.026971 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -201.809693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.809693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.227387 (E_RNA) where: Base-Base interactions energy: -135.464 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.315 local terms energy: -66.448557 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -183.098354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.197602 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.886 local terms energy: -68.731060 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 1.099 (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: 4 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -155.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.916200 (E_RNA) where: Base-Base interactions energy: -95.557 where: short stacking energy: -30.650 Base-Backbone interact. energy: -1.095 local terms energy: -62.264392 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 3.882 (S_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: 394 Temperature: 1.285714 Total energy: -118.059592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.059592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.486175 (E_RNA) where: Base-Base interactions energy: -73.511 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.282 local terms energy: -52.692651 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -124.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.884459 (E_RNA) where: Base-Base interactions energy: -87.130 where: short stacking energy: -35.319 Base-Backbone interact. energy: 1.177 local terms energy: -44.930727 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 6.327 (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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -242.289477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.289477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369293 (E_RNA) where: Base-Base interactions energy: -159.160 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.376 local terms energy: -83.374664 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -215.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.763476 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.104 local terms energy: -71.036176 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -214.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.790496 (E_RNA) where: Base-Base interactions energy: -138.644 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.852 local terms energy: -75.293882 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -180.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.725519 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.400 local terms energy: -78.183147 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -191.635397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.635397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.116873 (E_RNA) where: Base-Base interactions energy: -132.502 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.237 local terms energy: -61.377884 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -157.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.980120 (E_RNA) where: Base-Base interactions energy: -103.603 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.545 local terms energy: -59.831721 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -125.194211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.194211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.829233 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.493 local terms energy: -61.183347 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -113.077521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.077521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.774889 (E_RNA) where: Base-Base interactions energy: -79.143 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.156 local terms energy: -41.981468 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -4.372 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -221.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.344324 (E_RNA) where: Base-Base interactions energy: -142.256 where: short stacking energy: -58.898 Base-Backbone interact. energy: -0.021 local terms energy: -81.130992 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -240.373490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.460358 (E_RNA) where: Base-Base interactions energy: -157.849 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.170 local terms energy: -82.440840 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -218.070454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.070454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.642576 (E_RNA) where: Base-Base interactions energy: -140.170 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.121 local terms energy: -78.474677 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -183.422143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.422143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.784776 (E_RNA) where: Base-Base interactions energy: -122.160 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.469 local terms energy: -61.155653 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -203.272212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.416042 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.392 local terms energy: -72.769903 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -145.768363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.768363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471827 (E_RNA) where: Base-Base interactions energy: -96.553 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.268 local terms energy: -52.651258 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -170.377328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.377328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.050981 (E_RNA) where: Base-Base interactions energy: -114.019 where: short stacking energy: -44.299 Base-Backbone interact. energy: 0.053 local terms energy: -60.573436 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -137.752100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.752100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.007651 (E_RNA) where: Base-Base interactions energy: -88.892 where: short stacking energy: -36.384 Base-Backbone interact. energy: 0.764 local terms energy: -54.057000 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -232.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.764647 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -63.148 Base-Backbone interact. energy: -0.057 local terms energy: -91.029497 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -229.873392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.091604 (E_RNA) where: Base-Base interactions energy: -160.224 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.231 local terms energy: -70.431358 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -209.161774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.161774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.453378 (E_RNA) where: Base-Base interactions energy: -141.042 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.287 local terms energy: -71.177214 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -209.972076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.972076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718452 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.508 local terms energy: -78.044343 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -177.606884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.606884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.825374 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.291 local terms energy: -71.363399 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -181.540498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.540498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.016796 (E_RNA) where: Base-Base interactions energy: -120.251 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.223 local terms energy: -63.881641 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -165.045577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.598145 (E_RNA) where: Base-Base interactions energy: -107.355 where: short stacking energy: -39.392 Base-Backbone interact. energy: -1.802 local terms energy: -59.440342 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -141.472831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.472831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.867404 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.640 local terms energy: -64.017317 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -226.452253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.452253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.536840 (E_RNA) where: Base-Base interactions energy: -148.473 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.075 local terms energy: -78.520448 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -237.328564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.328564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.628690 (E_RNA) where: Base-Base interactions energy: -155.115 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.246 local terms energy: -82.267745 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -218.323986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.323986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.649163 (E_RNA) where: Base-Base interactions energy: -138.270 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.509 local terms energy: -79.870223 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -200.516132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.516132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569205 (E_RNA) where: Base-Base interactions energy: -129.890 where: short stacking energy: -54.483 Base-Backbone interact. energy: 0.373 local terms energy: -71.206600 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -185.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250813 (E_RNA) where: Base-Base interactions energy: -125.640 where: short stacking energy: -48.531 Base-Backbone interact. energy: 0.439 local terms energy: -61.049342 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -155.532211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.532211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.889369 (E_RNA) where: Base-Base interactions energy: -106.772 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.710 local terms energy: -50.407080 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -133.771501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.771501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563836 (E_RNA) where: Base-Base interactions energy: -85.904 where: short stacking energy: -31.120 Base-Backbone interact. energy: -1.094 local terms energy: -51.566655 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -134.474689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.474689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.310799 (E_RNA) where: Base-Base interactions energy: -87.793 where: short stacking energy: -30.217 Base-Backbone interact. energy: -0.269 local terms energy: -53.276777 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -7.394 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -228.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.288973 (E_RNA) where: Base-Base interactions energy: -153.652 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.101 local terms energy: -75.292125 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -216.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.936946 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -61.272 Base-Backbone interact. energy: 1.723 local terms energy: -77.239874 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -228.213675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.752072 (E_RNA) where: Base-Base interactions energy: -151.584 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.242 local terms energy: -76.991446 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -218.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.937623 (E_RNA) where: Base-Base interactions energy: -143.313 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.731 local terms energy: -74.894096 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -14.640 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: 399 Temperature: 1.157143 Total energy: -201.762608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.762608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761159 (E_RNA) where: Base-Base interactions energy: -136.343 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.170 local terms energy: -67.248122 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 1.999 (S_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: 399 Temperature: 1.221429 Total energy: -133.608417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.608417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.100908 (E_RNA) where: Base-Base interactions energy: -82.345 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.059 local terms energy: -55.129440 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -157.765712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.809270 (E_RNA) where: Base-Base interactions energy: -97.913 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.619 local terms energy: -63.277429 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -156.825073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.825073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.180678 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -45.733 Base-Backbone interact. energy: 2.087 local terms energy: -56.127375 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -231.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.404412 (E_RNA) where: Base-Base interactions energy: -147.562 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.104 local terms energy: -84.770867 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -224.295080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.295080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383584 (E_RNA) where: Base-Base interactions energy: -144.748 where: short stacking energy: -62.648 Base-Backbone interact. energy: 0.119 local terms energy: -82.093516 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -219.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.582163 (E_RNA) where: Base-Base interactions energy: -143.379 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.055 local terms energy: -76.147836 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -204.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.270051 (E_RNA) where: Base-Base interactions energy: -130.495 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.517 local terms energy: -77.683409 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -204.237807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.237807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.291354 (E_RNA) where: Base-Base interactions energy: -142.209 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.147 local terms energy: -62.792363 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -139.733989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.733989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.676858 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.363 local terms energy: -64.486119 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -143.376824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.376824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060213 (E_RNA) where: Base-Base interactions energy: -95.165 where: short stacking energy: -31.561 Base-Backbone interact. energy: -1.293 local terms energy: -54.553853 where: bonds (distance) C4'-P energy: -7.761 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -125.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.953947 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.611 local terms energy: -47.559723 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -1.828 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -227.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.866949 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.217 local terms energy: -80.737023 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -222.527354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.735791 (E_RNA) where: Base-Base interactions energy: -139.988 where: short stacking energy: -59.909 Base-Backbone interact. energy: -0.364 local terms energy: -84.358135 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -212.071182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103233 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -58.226 Base-Backbone interact. energy: -0.302 local terms energy: -71.305630 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -206.563889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.563889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.814006 (E_RNA) where: Base-Base interactions energy: -138.100 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.099 local terms energy: -71.087376 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -205.877134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.255228 (E_RNA) where: Base-Base interactions energy: -135.994 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.320 local terms energy: -69.941241 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -125.753152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.753152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.085848 (E_RNA) where: Base-Base interactions energy: -92.526 where: short stacking energy: -26.432 Base-Backbone interact. energy: -0.481 local terms energy: -44.742449 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -114.841317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.841317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.081397 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.143 local terms energy: -49.069606 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -7.855 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 12.240 (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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -124.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.891478 (E_RNA) where: Base-Base interactions energy: -89.131 where: short stacking energy: -32.404 Base-Backbone interact. energy: 1.523 local terms energy: -43.284222 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: 0.704 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -243.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.726988 (E_RNA) where: Base-Base interactions energy: -158.264 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.279 local terms energy: -85.184261 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -208.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.941885 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.233 local terms energy: -74.864632 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -208.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.875717 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.280 local terms energy: -65.677271 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -217.473440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.161352 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -66.915 Base-Backbone interact. energy: 0.866 local terms energy: -65.425060 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -203.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528375 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.584 local terms energy: -65.390418 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -120.486056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.486056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411619 (E_RNA) where: Base-Base interactions energy: -79.996 where: short stacking energy: -26.913 Base-Backbone interact. energy: 0.180 local terms energy: -48.345451 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -146.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.843456 (E_RNA) where: Base-Base interactions energy: -98.088 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.553 local terms energy: -51.219614 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 3.224 (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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -110.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152483 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -24.464 Base-Backbone interact. energy: 1.148 local terms energy: -58.576959 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -231.392003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.531491 (E_RNA) where: Base-Base interactions energy: -150.344 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.151 local terms energy: -81.036231 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -18.783 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: 1 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -217.055028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.095991 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -56.224 Base-Backbone interact. energy: 0.190 local terms energy: -72.540284 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -201.924700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.924700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207152 (E_RNA) where: Base-Base interactions energy: -128.160 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.103 local terms energy: -73.943400 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -14.184 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: 6 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -213.923426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.923426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201131 (E_RNA) where: Base-Base interactions energy: -146.638 where: short stacking energy: -59.151 Base-Backbone interact. energy: 0.070 local terms energy: -68.405999 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -201.421121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.421121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804452 (E_RNA) where: Base-Base interactions energy: -134.169 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.291 local terms energy: -67.344470 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -4.823 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -162.765417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.765417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.485550 (E_RNA) where: Base-Base interactions energy: -110.604 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.720 local terms energy: -54.391314 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -122.837587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.837587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.712905 (E_RNA) where: Base-Base interactions energy: -74.917 where: short stacking energy: -25.255 Base-Backbone interact. energy: -0.256 local terms energy: -57.205398 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -107.622444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.492590 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -27.686 Base-Backbone interact. energy: -1.484 local terms energy: -50.475245 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -215.273176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499795 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -58.805 Base-Backbone interact. energy: 0.232 local terms energy: -74.046781 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.227 (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: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -230.751214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.751214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.039797 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.179 local terms energy: -82.615659 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -232.365155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.365155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737995 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -63.527 Base-Backbone interact. energy: -1.217 local terms energy: -86.006223 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -192.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859449 (E_RNA) where: Base-Base interactions energy: -120.244 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.285 local terms energy: -72.908710 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -218.311493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.311493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.769279 (E_RNA) where: Base-Base interactions energy: -148.344 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.317 local terms energy: -70.107659 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -18.285 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: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -181.317211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.317211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.251382 (E_RNA) where: Base-Base interactions energy: -131.386 where: short stacking energy: -42.822 Base-Backbone interact. energy: 0.013 local terms energy: -55.763408 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -7.633 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -127.250140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.250140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.546609 (E_RNA) where: Base-Base interactions energy: -84.928 where: short stacking energy: -33.864 Base-Backbone interact. energy: 0.076 local terms energy: -46.038529 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -92.496783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.496783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.707002 (E_RNA) where: Base-Base interactions energy: -62.115 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.764 local terms energy: -37.924396 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -216.846757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.519501 (E_RNA) where: Base-Base interactions energy: -144.048 where: short stacking energy: -58.828 Base-Backbone interact. energy: 0.230 local terms energy: -73.702249 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -221.317385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.667539 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.718 local terms energy: -78.375051 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -225.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.487308 (E_RNA) where: Base-Base interactions energy: -142.588 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.235 local terms energy: -82.664300 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -207.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943606 (E_RNA) where: Base-Base interactions energy: -133.211 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.218 local terms energy: -74.514512 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -194.161313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.161313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.296128 (E_RNA) where: Base-Base interactions energy: -132.705 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.315 local terms energy: -64.982673 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -173.925435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.925435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.528744 (E_RNA) where: Base-Base interactions energy: -117.232 where: short stacking energy: -35.282 Base-Backbone interact. energy: -0.760 local terms energy: -60.053301 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -135.290044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.324225 (E_RNA) where: Base-Base interactions energy: -85.694 where: short stacking energy: -20.756 Base-Backbone interact. energy: -1.005 local terms energy: -53.237910 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -124.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.578763 (E_RNA) where: Base-Base interactions energy: -86.243 where: short stacking energy: -29.814 Base-Backbone interact. energy: -0.004 local terms energy: -47.485021 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -218.970351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.970351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524466 (E_RNA) where: Base-Base interactions energy: -147.892 where: short stacking energy: -60.648 Base-Backbone interact. energy: -0.675 local terms energy: -71.017161 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -203.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835283 (E_RNA) where: Base-Base interactions energy: -134.606 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.227 local terms energy: -70.125092 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -213.961156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.961156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111547 (E_RNA) where: Base-Base interactions energy: -145.504 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.198 local terms energy: -68.919375 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -216.200996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.200996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.523617 (E_RNA) where: Base-Base interactions energy: -136.443 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.090 local terms energy: -81.095619 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -193.695052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.695052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.752617 (E_RNA) where: Base-Base interactions energy: -130.570 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.456 local terms energy: -63.047199 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -181.967395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.967395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.705725 (E_RNA) where: Base-Base interactions energy: -119.070 where: short stacking energy: -48.402 Base-Backbone interact. energy: -1.007 local terms energy: -62.669923 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -9.254 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.738 (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: 7 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -141.272986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.272986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.322294 (E_RNA) where: Base-Base interactions energy: -87.415 where: short stacking energy: -29.501 Base-Backbone interact. energy: 0.693 local terms energy: -64.650556 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -159.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.404945 (E_RNA) where: Base-Base interactions energy: -107.678 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.347 local terms energy: -54.379413 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -224.286180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.598663 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.718 local terms energy: -76.555873 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -225.464330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.464330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723268 (E_RNA) where: Base-Base interactions energy: -141.767 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.311 local terms energy: -85.039324 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -203.255739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.255739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.185299 (E_RNA) where: Base-Base interactions energy: -131.687 where: short stacking energy: -49.254 Base-Backbone interact. energy: -0.158 local terms energy: -72.341076 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -213.715273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.513582 (E_RNA) where: Base-Base interactions energy: -146.997 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.181 local terms energy: -71.093753 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -202.171308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.171308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.727687 (E_RNA) where: Base-Base interactions energy: -139.829 where: short stacking energy: -54.878 Base-Backbone interact. energy: 2.346 local terms energy: -67.718626 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -189.041889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.041889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.077177 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.539 local terms energy: -66.815150 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -131.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.838701 (E_RNA) where: Base-Base interactions energy: -75.755 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.485 local terms energy: -61.593409 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -159.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524239 (E_RNA) where: Base-Base interactions energy: -105.341 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.576 local terms energy: -56.375910 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -225.053696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.053696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.269278 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.974 local terms energy: -75.786922 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -13.828 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -228.598725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.598725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674298 (E_RNA) where: Base-Base interactions energy: -152.825 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.264 local terms energy: -77.188049 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -198.609410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717683 (E_RNA) where: Base-Base interactions energy: -133.080 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.562 local terms energy: -67.373005 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -200.874837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.874837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273251 (E_RNA) where: Base-Base interactions energy: -140.640 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.138 local terms energy: -61.833251 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -8.761 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -192.924438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.924438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983797 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -54.037 Base-Backbone interact. energy: 1.144 local terms energy: -61.099937 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -191.942269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.942269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.191533 (E_RNA) where: Base-Base interactions energy: -133.044 where: short stacking energy: -50.112 Base-Backbone interact. energy: -0.065 local terms energy: -60.822148 where: bonds (distance) C4'-P energy: -5.442 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -165.285647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.285647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.995132 (E_RNA) where: Base-Base interactions energy: -116.989 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.586 local terms energy: -51.656570 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -8.529 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -111.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.007031 (E_RNA) where: Base-Base interactions energy: -71.748 where: short stacking energy: -26.001 Base-Backbone interact. energy: -0.593 local terms energy: -47.529053 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -233.888327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.888327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.896005 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -61.604 Base-Backbone interact. energy: -1.065 local terms energy: -82.907286 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -215.246851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.246851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.321012 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.487 local terms energy: -78.151533 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -229.417562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.478794 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -71.488 Base-Backbone interact. energy: -0.095 local terms energy: -77.870992 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -198.861653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.861653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.641716 (E_RNA) where: Base-Base interactions energy: -122.239 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.492 local terms energy: -76.910595 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -212.058799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.058799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.090573 (E_RNA) where: Base-Base interactions energy: -139.483 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.178 local terms energy: -73.801647 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -209.359554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.359554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.752377 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -57.294 Base-Backbone interact. energy: 0.069 local terms energy: -78.231892 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -134.043480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.043480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.976750 (E_RNA) where: Base-Base interactions energy: -82.666 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.907 local terms energy: -54.673233 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -80.668350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.668350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.667525 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -15.933 Base-Backbone interact. energy: -0.627 local terms energy: -38.121743 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 7.999 (S_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: 410 Temperature: 0.900000 Total energy: -230.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305232 (E_RNA) where: Base-Base interactions energy: -154.481 where: short stacking energy: -64.863 Base-Backbone interact. energy: -1.417 local terms energy: -74.407877 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -211.398422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.398422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.731417 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -58.620 Base-Backbone interact. energy: 0.201 local terms energy: -71.304070 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -228.749665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.749665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.055793 (E_RNA) where: Base-Base interactions energy: -152.675 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.189 local terms energy: -76.999103 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -184.545872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.227269 (E_RNA) where: Base-Base interactions energy: -130.145 where: short stacking energy: -52.383 Base-Backbone interact. energy: 0.288 local terms energy: -57.276032 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -212.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.269644 (E_RNA) where: Base-Base interactions energy: -137.564 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.045 local terms energy: -76.944525 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -189.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.146086 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.130 local terms energy: -61.953182 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -150.801357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.801357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.867529 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.668 local terms energy: -47.951468 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -8.482 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -73.793665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.793665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.499522 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -18.278 Base-Backbone interact. energy: -0.652 local terms energy: -39.575589 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 13.706 (S_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: 411 Temperature: 0.900000 Total energy: -231.388924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.388924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498585 (E_RNA) where: Base-Base interactions energy: -157.095 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.638 local terms energy: -73.765600 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -221.080807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.229010 (E_RNA) where: Base-Base interactions energy: -140.351 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.437 local terms energy: -81.548424 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -207.914710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.027070 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.279 local terms energy: -70.484740 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -222.287974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.287974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.466299 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.099 local terms energy: -78.164934 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -182.505363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.505363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.617149 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -45.898 Base-Backbone interact. energy: -0.286 local terms energy: -56.545534 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -196.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.632155 (E_RNA) where: Base-Base interactions energy: -132.357 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.114 local terms energy: -64.160487 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -144.801283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.667900 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.673 local terms energy: -52.705622 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 4.867 (S_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: 411 Temperature: 1.350000 Total energy: -91.300479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.300479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.676211 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -18.561 Base-Backbone interact. energy: -0.214 local terms energy: -40.129255 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 14.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -230.637449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.637449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.112240 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.170 local terms energy: -82.760617 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -221.073827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.073827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.231148 (E_RNA) where: Base-Base interactions energy: -148.612 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.815 local terms energy: -71.804081 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -219.396151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.396151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.448412 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -65.807 Base-Backbone interact. energy: 0.005 local terms energy: -80.948157 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -202.544260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.578146 (E_RNA) where: Base-Base interactions energy: -135.529 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.569 local terms energy: -70.837877 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -207.154542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.154542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395088 (E_RNA) where: Base-Base interactions energy: -145.001 where: short stacking energy: -61.547 Base-Backbone interact. energy: 0.233 local terms energy: -63.700946 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 1.241 (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: 2 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -176.486304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.486304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.524962 (E_RNA) where: Base-Base interactions energy: -112.392 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.291 local terms energy: -65.993517 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -155.436725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.436725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.936522 (E_RNA) where: Base-Base interactions energy: -94.457 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.230 local terms energy: -64.612829 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -103.429440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.429440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.950156 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -24.120 Base-Backbone interact. energy: 1.443 local terms energy: -56.497576 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -230.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.716072 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -68.375 Base-Backbone interact. energy: 0.138 local terms energy: -83.878360 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -218.034847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.034847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521166 (E_RNA) where: Base-Base interactions energy: -138.799 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.951 local terms energy: -78.771824 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -224.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.111637 (E_RNA) where: Base-Base interactions energy: -142.625 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.126 local terms energy: -81.706590 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.011 (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: 1 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -204.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.005063 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.192 local terms energy: -77.168616 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -201.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.708520 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -53.317 Base-Backbone interact. energy: -1.021 local terms energy: -64.129744 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -160.730713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.730713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.957006 (E_RNA) where: Base-Base interactions energy: -99.915 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.641 local terms energy: -61.666126 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -164.934667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.750958 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.144 local terms energy: -56.827007 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -104.220008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.220008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.181967 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.480 local terms energy: -63.514392 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 15.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -225.612774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.612774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.620511 (E_RNA) where: Base-Base interactions energy: -145.175 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.783 local terms energy: -80.996929 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -220.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.858035 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -66.471 Base-Backbone interact. energy: 0.049 local terms energy: -74.326948 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -208.639012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.639012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.891090 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -58.504 Base-Backbone interact. energy: -0.195 local terms energy: -69.169675 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -15.709 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: 5 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -221.667886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.077197 (E_RNA) where: Base-Base interactions energy: -151.850 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.415 local terms energy: -69.812752 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -177.869341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.869341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.879361 (E_RNA) where: Base-Base interactions energy: -123.754 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.390 local terms energy: -56.434806 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -202.820009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.300602 (E_RNA) where: Base-Base interactions energy: -136.079 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.754 local terms energy: -68.516253 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -148.562979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.480874 (E_RNA) where: Base-Base interactions energy: -96.855 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.319 local terms energy: -61.141366 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -94.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.076811 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -23.541 Base-Backbone interact. energy: -0.878 local terms energy: -55.322635 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 12.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -232.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519526 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.946 local terms energy: -81.625465 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -197.973613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174708 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.057 local terms energy: -70.501535 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.201 (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: 8 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -222.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.222021 (E_RNA) where: Base-Base interactions energy: -147.864 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.265 local terms energy: -79.074065 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -219.676564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.114929 (E_RNA) where: Base-Base interactions energy: -143.017 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.184 local terms energy: -76.913751 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -144.610918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.610918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.762632 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.009 local terms energy: -43.295913 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -201.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556309 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.400 local terms energy: -66.990566 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -152.153503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.153503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.478573 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.799 local terms energy: -58.702731 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -113.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.394609 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -23.881 Base-Backbone interact. energy: -0.260 local terms energy: -48.431312 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -221.329608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.329608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.532860 (E_RNA) where: Base-Base interactions energy: -148.055 where: short stacking energy: -62.558 Base-Backbone interact. energy: 0.460 local terms energy: -73.938595 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -220.275187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.275187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.380928 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.828 local terms energy: -72.883317 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -15.391 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: 8 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -223.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853307 (E_RNA) where: Base-Base interactions energy: -142.027 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.286 local terms energy: -86.847654 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -198.973523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.973523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703104 (E_RNA) where: Base-Base interactions energy: -130.832 where: short stacking energy: -46.436 Base-Backbone interact. energy: -0.291 local terms energy: -68.580089 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -197.175765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.175765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.105231 (E_RNA) where: Base-Base interactions energy: -132.201 where: short stacking energy: -52.204 Base-Backbone interact. energy: 0.383 local terms energy: -66.653311 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -144.154725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.154725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.219463 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.124 local terms energy: -65.486793 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 6.065 (S_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: 416 Temperature: 1.285714 Total energy: -112.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.366370 (E_RNA) where: Base-Base interactions energy: -66.247 where: short stacking energy: -25.823 Base-Backbone interact. energy: 0.480 local terms energy: -58.568960 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -101.991461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764161 (E_RNA) where: Base-Base interactions energy: -63.593 where: short stacking energy: -21.056 Base-Backbone interact. energy: -0.125 local terms energy: -47.342338 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -224.117519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286131 (E_RNA) where: Base-Base interactions energy: -146.123 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.130 local terms energy: -78.405921 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -221.306619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.306619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.627693 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.145 local terms energy: -78.088043 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -213.516662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.516662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.738154 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.707 local terms energy: -70.794939 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -200.392225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.392225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.154460 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -51.666 Base-Backbone interact. energy: 0.060 local terms energy: -68.081139 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -208.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.274973 (E_RNA) where: Base-Base interactions energy: -130.470 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.103 local terms energy: -79.018143 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -157.756125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.756125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.985825 (E_RNA) where: Base-Base interactions energy: -109.031 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.871 local terms energy: -53.083182 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -85.791075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.791075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.049225 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -29.320 Base-Backbone interact. energy: 1.716 local terms energy: -56.958824 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -57.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.924192 (E_RNA) where: Base-Base interactions energy: -26.455 where: short stacking energy: -16.810 Base-Backbone interact. energy: -0.234 local terms energy: -43.235765 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 12.830 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -226.673343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.673343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.097624 (E_RNA) where: Base-Base interactions energy: -153.421 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.390 local terms energy: -73.720580 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -205.445180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.445180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.519785 (E_RNA) where: Base-Base interactions energy: -136.481 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.170 local terms energy: -68.869591 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -211.619130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.619130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.089612 (E_RNA) where: Base-Base interactions energy: -141.985 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.398 local terms energy: -70.875357 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -218.182690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.409629 (E_RNA) where: Base-Base interactions energy: -143.298 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.761 local terms energy: -74.350624 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -208.444050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.669573 (E_RNA) where: Base-Base interactions energy: -141.786 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.036 local terms energy: -66.892567 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -167.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.509847 (E_RNA) where: Base-Base interactions energy: -96.217 where: short stacking energy: -41.141 Base-Backbone interact. energy: -1.071 local terms energy: -71.222181 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -89.465765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.465765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.211900 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -15.251 Base-Backbone interact. energy: 0.043 local terms energy: -52.313732 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 11.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -81.615801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.615801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.021635 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -24.331 Base-Backbone interact. energy: -0.190 local terms energy: -59.735299 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -231.636073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.636073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.680309 (E_RNA) where: Base-Base interactions energy: -154.834 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.221 local terms energy: -79.895589 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -221.915288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069323 (E_RNA) where: Base-Base interactions energy: -145.173 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.279 local terms energy: -76.878448 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -216.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769017 (E_RNA) where: Base-Base interactions energy: -146.005 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.080 local terms energy: -70.835305 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -212.532871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.532871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.845625 (E_RNA) where: Base-Base interactions energy: -134.749 where: short stacking energy: -49.913 Base-Backbone interact. energy: -0.983 local terms energy: -77.113356 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -17.002 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -200.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273145 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -50.538 Base-Backbone interact. energy: 1.401 local terms energy: -75.623024 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -140.103812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.367659 (E_RNA) where: Base-Base interactions energy: -91.754 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.367 local terms energy: -55.246386 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 7.264 (S_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: 419 Temperature: 1.285714 Total energy: -79.257902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.257902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.193552 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -16.671 Base-Backbone interact. energy: -1.949 local terms energy: -49.480807 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 11.936 (S_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: 419 Temperature: 1.350000 Total energy: -89.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.241069 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.835 local terms energy: -50.633908 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -223.537515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.537515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.579268 (E_RNA) where: Base-Base interactions energy: -151.942 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.284 local terms energy: -73.882788 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -219.434033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.434033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.461981 (E_RNA) where: Base-Base interactions energy: -140.679 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.271 local terms energy: -78.518304 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -219.785238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.785238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.312009 (E_RNA) where: Base-Base interactions energy: -152.017 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.006 local terms energy: -72.361225 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -205.250473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.250473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.508826 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -54.817 Base-Backbone interact. energy: -1.013 local terms energy: -68.772663 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -204.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.898213 (E_RNA) where: Base-Base interactions energy: -126.842 where: short stacking energy: -50.664 Base-Backbone interact. energy: -0.060 local terms energy: -78.424757 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -135.601225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.601225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.314001 (E_RNA) where: Base-Base interactions energy: -87.237 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.223 local terms energy: -52.854467 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -86.906833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.906833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.057936 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -19.605 Base-Backbone interact. energy: -0.510 local terms energy: -47.750178 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -87.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401107 (E_RNA) where: Base-Base interactions energy: -56.890 where: short stacking energy: -20.542 Base-Backbone interact. energy: 2.436 local terms energy: -48.467730 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: 3.972 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -222.179047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.179047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.325832 (E_RNA) where: Base-Base interactions energy: -143.991 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.155 local terms energy: -79.549336 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -221.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.187734 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.070 local terms energy: -80.410514 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -210.955977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.955977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708338 (E_RNA) where: Base-Base interactions energy: -141.196 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.334 local terms energy: -71.851729 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -210.167396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.167396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.444918 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.142 local terms energy: -70.883834 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.278 (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: 6 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -194.871506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.871506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.224600 (E_RNA) where: Base-Base interactions energy: -137.417 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.528 local terms energy: -57.280085 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -157.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.703060 (E_RNA) where: Base-Base interactions energy: -100.182 where: short stacking energy: -38.296 Base-Backbone interact. energy: -0.307 local terms energy: -59.713097 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -116.644432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.644432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.723446 (E_RNA) where: Base-Base interactions energy: -73.130 where: short stacking energy: -32.560 Base-Backbone interact. energy: -0.617 local terms energy: -52.975969 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -69.564227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.564227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.357187 (E_RNA) where: Base-Base interactions energy: -36.878 where: short stacking energy: -14.316 Base-Backbone interact. energy: -0.359 local terms energy: -51.399878 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 17.793 (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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -213.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749455 (E_RNA) where: Base-Base interactions energy: -138.185 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.206 local terms energy: -77.292577 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -224.125653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.125653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.471095 (E_RNA) where: Base-Base interactions energy: -148.653 where: short stacking energy: -63.093 Base-Backbone interact. energy: -0.122 local terms energy: -76.335371 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -222.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.152536 (E_RNA) where: Base-Base interactions energy: -141.133 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.176 local terms energy: -82.135764 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -214.717989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.717989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.960574 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.275 local terms energy: -75.798917 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -151.447246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.447246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.085538 (E_RNA) where: Base-Base interactions energy: -96.710 where: short stacking energy: -42.299 Base-Backbone interact. energy: -0.526 local terms energy: -57.849009 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -186.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.703914 (E_RNA) where: Base-Base interactions energy: -127.009 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.806 local terms energy: -59.888706 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -125.946457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.946457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.069704 (E_RNA) where: Base-Base interactions energy: -75.358 where: short stacking energy: -20.199 Base-Backbone interact. energy: -0.452 local terms energy: -57.259817 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 7.123 (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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -66.957615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.957615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.464026 (E_RNA) where: Base-Base interactions energy: -39.733 where: short stacking energy: -16.498 Base-Backbone interact. energy: 0.088 local terms energy: -40.840801 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -216.698820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.238225 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.203 local terms energy: -73.937045 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -228.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005016 (E_RNA) where: Base-Base interactions energy: -145.265 where: short stacking energy: -58.398 Base-Backbone interact. energy: 0.475 local terms energy: -85.894526 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -228.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.030820 (E_RNA) where: Base-Base interactions energy: -151.406 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.154 local terms energy: -77.470593 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -217.169773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401780 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -54.792 Base-Backbone interact. energy: -0.226 local terms energy: -72.056601 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -156.340457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.340457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.715423 (E_RNA) where: Base-Base interactions energy: -106.641 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.266 local terms energy: -53.807998 where: bonds (distance) C4'-P energy: -5.437 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 4.375 (S_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: 423 Temperature: 1.221429 Total energy: -196.140972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.140972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.480865 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.730 local terms energy: -77.735563 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -117.362963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.362963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.154808 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.567 local terms energy: -43.950641 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -2.230 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -67.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.172153 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -21.325 Base-Backbone interact. energy: 0.107 local terms energy: -48.140448 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -235.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.522313 (E_RNA) where: Base-Base interactions energy: -156.539 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.167 local terms energy: -78.816034 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -216.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.041855 (E_RNA) where: Base-Base interactions energy: -135.637 where: short stacking energy: -51.459 Base-Backbone interact. energy: 0.068 local terms energy: -82.029566 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -228.089973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155747 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.158 local terms energy: -81.158808 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -207.331598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.331598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.494580 (E_RNA) where: Base-Base interactions energy: -136.147 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.229 local terms energy: -72.347475 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -207.663202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.663202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.118305 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.675 local terms energy: -75.288535 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -187.359278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.359278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.705236 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.322 local terms energy: -65.732991 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -119.260363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.260363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.487125 (E_RNA) where: Base-Base interactions energy: -73.294 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.357 local terms energy: -49.836291 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -76.116716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.116716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.381440 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -18.698 Base-Backbone interact. energy: -0.281 local terms energy: -38.837523 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -240.064970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.182416 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.141 local terms energy: -79.442805 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.117 (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: 425 Temperature: 0.964286 Total energy: -223.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.634117 (E_RNA) where: Base-Base interactions energy: -153.521 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.120 local terms energy: -72.564437 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -214.172972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.172972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.275540 (E_RNA) where: Base-Base interactions energy: -139.779 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.360 local terms energy: -74.136093 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -214.345675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.345675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069552 (E_RNA) where: Base-Base interactions energy: -145.760 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.080 local terms energy: -69.230063 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -195.395952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.395952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.977646 (E_RNA) where: Base-Base interactions energy: -124.368 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.470 local terms energy: -71.139896 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -12.477 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: 4 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -178.970174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.970174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.816766 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -46.018 Base-Backbone interact. energy: -0.488 local terms energy: -69.446185 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -115.129763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.129763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.985287 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -25.597 Base-Backbone interact. energy: -0.557 local terms energy: -50.204536 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -86.863107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.863107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.749816 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -14.562 Base-Backbone interact. energy: -0.244 local terms energy: -39.464631 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 3.879 Dist. restrs. and SS energy: 14.887 (S_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: 426 Temperature: 0.900000 Total energy: -229.922432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301417 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.188 local terms energy: -80.714109 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -240.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399005 (E_RNA) where: Base-Base interactions energy: -160.108 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.113 local terms energy: -81.183937 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -201.154111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.154111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.235797 (E_RNA) where: Base-Base interactions energy: -134.453 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.315 local terms energy: -66.760342 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -189.750205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.750205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.459529 (E_RNA) where: Base-Base interactions energy: -136.967 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.331 local terms energy: -53.161679 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -7.620 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -180.987714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.987714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.696414 (E_RNA) where: Base-Base interactions energy: -124.734 where: short stacking energy: -49.319 Base-Backbone interact. energy: 0.061 local terms energy: -62.181074 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -196.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.494032 (E_RNA) where: Base-Base interactions energy: -131.473 where: short stacking energy: -50.475 Base-Backbone interact. energy: -0.965 local terms energy: -64.422476 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -116.387236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.387236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.565065 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -25.624 Base-Backbone interact. energy: 0.033 local terms energy: -47.091790 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -131.856786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.856786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906198 (E_RNA) where: Base-Base interactions energy: -82.534 where: short stacking energy: -30.561 Base-Backbone interact. energy: -0.029 local terms energy: -54.514849 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -234.470316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.658771 (E_RNA) where: Base-Base interactions energy: -153.583 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.182 local terms energy: -80.970415 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.188 (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: 5 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -233.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.863560 (E_RNA) where: Base-Base interactions energy: -157.139 where: short stacking energy: -67.873 Base-Backbone interact. energy: -0.087 local terms energy: -77.583116 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -194.242431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.242431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.507400 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.341 local terms energy: -76.155980 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -211.042040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.042040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374958 (E_RNA) where: Base-Base interactions energy: -146.251 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.435 local terms energy: -65.879211 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -159.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.116826 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.294 local terms energy: -59.787133 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -186.399602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.399602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.842273 (E_RNA) where: Base-Base interactions energy: -117.150 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.908 local terms energy: -69.005826 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -141.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.237929 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -35.754 Base-Backbone interact. energy: 0.345 local terms energy: -54.184003 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -139.307293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.307293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.845110 (E_RNA) where: Base-Base interactions energy: -93.664 where: short stacking energy: -19.384 Base-Backbone interact. energy: -0.143 local terms energy: -54.125109 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -232.027424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.027424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.110367 (E_RNA) where: Base-Base interactions energy: -153.940 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.230 local terms energy: -77.940799 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -230.426414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.486110 (E_RNA) where: Base-Base interactions energy: -147.494 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.026 local terms energy: -82.966047 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -214.087398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.087398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.557796 (E_RNA) where: Base-Base interactions energy: -141.746 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.457 local terms energy: -73.777500 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -184.273912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.273912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.712573 (E_RNA) where: Base-Base interactions energy: -119.685 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.269 local terms energy: -66.124559 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -207.400805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.400805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.809845 (E_RNA) where: Base-Base interactions energy: -133.176 where: short stacking energy: -45.406 Base-Backbone interact. energy: -0.680 local terms energy: -74.038697 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -165.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.646361 (E_RNA) where: Base-Base interactions energy: -112.779 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.101 local terms energy: -57.766443 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -153.788232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.788232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.343616 (E_RNA) where: Base-Base interactions energy: -103.062 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.464 local terms energy: -53.595610 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -102.697460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.697460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.731870 (E_RNA) where: Base-Base interactions energy: -68.620 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.054 local terms energy: -41.057974 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: 1.103 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -228.155200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447722 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.247 local terms energy: -74.558581 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -230.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.525340 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.107 local terms energy: -80.527923 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -211.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.094423 (E_RNA) where: Base-Base interactions energy: -139.799 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.614 local terms energy: -71.681635 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -205.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.167558 (E_RNA) where: Base-Base interactions energy: -137.227 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.794 local terms energy: -68.146485 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -185.761830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.761830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.680650 (E_RNA) where: Base-Base interactions energy: -128.848 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.040 local terms energy: -60.102708 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -169.322753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.322753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.690709 (E_RNA) where: Base-Base interactions energy: -118.443 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.583 local terms energy: -54.664581 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -1.097 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -160.245387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.245387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.818796 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.305 local terms energy: -52.562052 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -95.437276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.437276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.261837 (E_RNA) where: Base-Base interactions energy: -54.332 where: short stacking energy: -14.951 Base-Backbone interact. energy: -0.254 local terms energy: -49.675823 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -231.769790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.769790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971347 (E_RNA) where: Base-Base interactions energy: -147.531 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.206 local terms energy: -84.372484 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -223.154092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065336 (E_RNA) where: Base-Base interactions energy: -142.304 where: short stacking energy: -55.916 Base-Backbone interact. energy: -0.309 local terms energy: -81.452444 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -221.669330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.778586 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -62.826 Base-Backbone interact. energy: 0.884 local terms energy: -76.335782 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -208.305655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.305655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879250 (E_RNA) where: Base-Base interactions energy: -135.590 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.167 local terms energy: -73.122141 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -178.013552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.013552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557049 (E_RNA) where: Base-Base interactions energy: -118.867 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.426 local terms energy: -65.954875 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -190.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.449694 (E_RNA) where: Base-Base interactions energy: -135.601 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.618 local terms energy: -54.303376 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -149.077469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.077469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.926831 (E_RNA) where: Base-Base interactions energy: -90.276 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.136 local terms energy: -61.148501 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -96.363078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.755078 (E_RNA) where: Base-Base interactions energy: -54.414 where: short stacking energy: -22.704 Base-Backbone interact. energy: 0.540 local terms energy: -56.880656 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 14.392 (S_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: 431 Temperature: 0.900000 Total energy: -233.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399253 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.137 local terms energy: -81.974260 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -218.050234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454398 (E_RNA) where: Base-Base interactions energy: -146.129 where: short stacking energy: -62.086 Base-Backbone interact. energy: -0.534 local terms energy: -72.682510 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -219.869942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.087805 (E_RNA) where: Base-Base interactions energy: -141.732 where: short stacking energy: -60.477 Base-Backbone interact. energy: 0.372 local terms energy: -79.392059 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -170.471280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.471280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.751248 (E_RNA) where: Base-Base interactions energy: -115.535 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.708 local terms energy: -60.508160 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -190.880317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.880317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.148514 (E_RNA) where: Base-Base interactions energy: -128.679 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.006 local terms energy: -63.707391 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -183.560795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.560795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.334640 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.419 local terms energy: -63.809882 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -166.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.202299 (E_RNA) where: Base-Base interactions energy: -124.117 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.379 local terms energy: -46.706191 where: bonds (distance) C4'-P energy: -2.290 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 5.088 (S_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: 431 Temperature: 1.350000 Total energy: -102.357200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.357200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.718958 (E_RNA) where: Base-Base interactions energy: -66.514 where: short stacking energy: -10.196 Base-Backbone interact. energy: -0.140 local terms energy: -45.065181 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -9.100 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -0.191 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -235.710122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.710122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940356 (E_RNA) where: Base-Base interactions energy: -151.284 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.315 local terms energy: -84.960513 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -225.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031023 (E_RNA) where: Base-Base interactions energy: -146.796 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.105 local terms energy: -79.129810 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -176.501563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.501563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.273617 (E_RNA) where: Base-Base interactions energy: -114.858 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.348 local terms energy: -64.067825 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -216.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.744935 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.334 local terms energy: -75.996534 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -194.651621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201754 (E_RNA) where: Base-Base interactions energy: -129.974 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.386 local terms energy: -68.247356 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -186.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.926454 (E_RNA) where: Base-Base interactions energy: -128.601 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.927 local terms energy: -57.398601 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -155.836788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.836788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.770400 (E_RNA) where: Base-Base interactions energy: -108.043 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.504 local terms energy: -50.223468 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -113.758582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.758582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422863 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.027 local terms energy: -55.577582 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 11.664 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -238.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.325518 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.366 local terms energy: -81.593158 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -225.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.388133 (E_RNA) where: Base-Base interactions energy: -143.138 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.224 local terms energy: -83.898649 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -198.634330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.563351 (E_RNA) where: Base-Base interactions energy: -131.775 where: short stacking energy: -49.587 Base-Backbone interact. energy: -0.273 local terms energy: -69.515432 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -223.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.938490 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.168 local terms energy: -73.829880 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -195.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.179370 (E_RNA) where: Base-Base interactions energy: -125.703 where: short stacking energy: -48.965 Base-Backbone interact. energy: -0.163 local terms energy: -70.555762 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -198.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222627 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.558 local terms energy: -65.093749 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -118.139281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.139281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.039440 (E_RNA) where: Base-Base interactions energy: -71.638 where: short stacking energy: -39.547 Base-Backbone interact. energy: -0.272 local terms energy: -51.128761 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -5.159 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -110.798363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.798363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.479292 (E_RNA) where: Base-Base interactions energy: -65.156 where: short stacking energy: -17.020 Base-Backbone interact. energy: -0.109 local terms energy: -53.214121 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -230.662233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.662233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.929621 (E_RNA) where: Base-Base interactions energy: -150.877 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.390 local terms energy: -82.555662 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -230.294444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.878650 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.061 local terms energy: -81.286940 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -213.121489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627501 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -58.723 Base-Backbone interact. energy: 0.009 local terms energy: -72.598019 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -175.431781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.431781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.522405 (E_RNA) where: Base-Base interactions energy: -117.534 where: short stacking energy: -52.156 Base-Backbone interact. energy: -0.627 local terms energy: -64.361909 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -196.580564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.580564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.330254 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.784 local terms energy: -63.344930 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -193.064234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.064234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.712930 (E_RNA) where: Base-Base interactions energy: -127.833 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.619 local terms energy: -65.261151 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -109.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.500395 (E_RNA) where: Base-Base interactions energy: -69.212 where: short stacking energy: -22.214 Base-Backbone interact. energy: -0.693 local terms energy: -46.595842 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -142.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.374229 (E_RNA) where: Base-Base interactions energy: -95.825 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.164 local terms energy: -51.492116 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -229.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.058411 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.368 local terms energy: -76.942099 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -229.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.983678 (E_RNA) where: Base-Base interactions energy: -149.104 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.118 local terms energy: -84.140516 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -230.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.856468 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.257 local terms energy: -73.221862 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -213.367094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.367094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599241 (E_RNA) where: Base-Base interactions energy: -139.452 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.581 local terms energy: -73.566524 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -180.704588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.704588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.585321 (E_RNA) where: Base-Base interactions energy: -133.204 where: short stacking energy: -49.779 Base-Backbone interact. energy: -0.311 local terms energy: -52.070004 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -200.368953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.368953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.104520 (E_RNA) where: Base-Base interactions energy: -135.202 where: short stacking energy: -57.775 Base-Backbone interact. energy: -0.298 local terms energy: -65.604091 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -104.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.588534 (E_RNA) where: Base-Base interactions energy: -56.782 where: short stacking energy: -20.076 Base-Backbone interact. energy: -0.840 local terms energy: -58.966660 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 12.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -139.776385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.776385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619856 (E_RNA) where: Base-Base interactions energy: -91.647 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.119 local terms energy: -56.196452 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -237.262057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.262057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.551354 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.152 local terms energy: -86.151940 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -227.419806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.419806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653111 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -63.933 Base-Backbone interact. energy: -0.502 local terms energy: -76.915089 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -225.857530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.857530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303034 (E_RNA) where: Base-Base interactions energy: -152.305 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.530 local terms energy: -73.468489 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -220.372486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.372486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.483219 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.166 local terms energy: -78.884877 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -199.903468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.903468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.596178 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -47.222 Base-Backbone interact. energy: -0.939 local terms energy: -64.358007 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -160.931028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.931028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928299 (E_RNA) where: Base-Base interactions energy: -100.940 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.346 local terms energy: -62.643020 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -142.427371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.427371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.907136 (E_RNA) where: Base-Base interactions energy: -94.407 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.323 local terms energy: -51.544626 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -105.119881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.119881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156280 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -16.094 Base-Backbone interact. energy: -0.812 local terms energy: -41.712246 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -252.324539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.324539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.439522 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.140 local terms energy: -90.557799 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -207.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040479 (E_RNA) where: Base-Base interactions energy: -142.719 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.314 local terms energy: -66.669501 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -222.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.929725 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.379 local terms energy: -76.386642 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -222.745930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.745930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.304769 (E_RNA) where: Base-Base interactions energy: -146.174 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.298 local terms energy: -77.034512 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -188.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.498721 (E_RNA) where: Base-Base interactions energy: -133.725 where: short stacking energy: -52.888 Base-Backbone interact. energy: -0.303 local terms energy: -56.470922 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 1.596 (S_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: 437 Temperature: 1.221429 Total energy: -164.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.472256 (E_RNA) where: Base-Base interactions energy: -107.299 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.412 local terms energy: -60.761864 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -132.906900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.906900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.958494 (E_RNA) where: Base-Base interactions energy: -76.372 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.027 local terms energy: -61.559644 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -82.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.244501 (E_RNA) where: Base-Base interactions energy: -53.037 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.408 local terms energy: -43.799074 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 14.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -235.523674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.523674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.702404 (E_RNA) where: Base-Base interactions energy: -158.954 where: short stacking energy: -69.008 Base-Backbone interact. energy: -0.191 local terms energy: -77.996672 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -214.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.066731 (E_RNA) where: Base-Base interactions energy: -150.051 where: short stacking energy: -63.021 Base-Backbone interact. energy: -0.380 local terms energy: -65.901959 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -226.533356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.936642 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -60.461 Base-Backbone interact. energy: 3.029 local terms energy: -78.252673 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -220.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.019759 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.635 local terms energy: -70.923667 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -165.423161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.423161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968333 (E_RNA) where: Base-Base interactions energy: -103.120 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.364 local terms energy: -64.853538 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -182.861012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177542 (E_RNA) where: Base-Base interactions energy: -123.192 where: short stacking energy: -50.376 Base-Backbone interact. energy: 0.641 local terms energy: -62.439456 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -131.219146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.219146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.945437 (E_RNA) where: Base-Base interactions energy: -83.242 where: short stacking energy: -37.301 Base-Backbone interact. energy: 0.334 local terms energy: -52.348666 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -76.935819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.935819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.816733 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -16.467 Base-Backbone interact. energy: 0.454 local terms energy: -39.971150 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -229.679521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.679521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.722176 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.124 local terms energy: -76.454192 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -16.986 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: 1 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -226.734590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.734590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.514416 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -61.992 Base-Backbone interact. energy: 0.712 local terms energy: -75.516721 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.780 (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: 3 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -221.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760376 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.456 local terms energy: -79.090073 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -212.535011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.535011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376679 (E_RNA) where: Base-Base interactions energy: -139.590 where: short stacking energy: -62.311 Base-Backbone interact. energy: 0.680 local terms energy: -74.466126 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -148.330309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.330309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.642550 (E_RNA) where: Base-Base interactions energy: -99.088 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.424 local terms energy: -52.881081 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -193.575237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.260611 (E_RNA) where: Base-Base interactions energy: -120.511 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.522 local terms energy: -73.228231 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -105.648066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772608 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.344 local terms energy: -51.764332 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -104.544519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.544519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.105138 (E_RNA) where: Base-Base interactions energy: -62.536 where: short stacking energy: -18.051 Base-Backbone interact. energy: -0.358 local terms energy: -52.211137 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -223.944546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.944546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.079347 (E_RNA) where: Base-Base interactions energy: -148.389 where: short stacking energy: -63.535 Base-Backbone interact. energy: -0.165 local terms energy: -77.466112 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -227.718161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518239 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.106 local terms energy: -83.010194 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -207.533694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.533694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.716365 (E_RNA) where: Base-Base interactions energy: -138.145 where: short stacking energy: -56.255 Base-Backbone interact. energy: -0.589 local terms energy: -69.115909 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -195.962262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.962262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421526 (E_RNA) where: Base-Base interactions energy: -122.088 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.639 local terms energy: -74.694087 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -199.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.105182 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.335 local terms energy: -64.610616 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -160.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.101780 (E_RNA) where: Base-Base interactions energy: -95.416 where: short stacking energy: -48.311 Base-Backbone interact. energy: -1.481 local terms energy: -70.848741 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -90.762711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.296847 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -23.352 Base-Backbone interact. energy: -0.947 local terms energy: -45.658338 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 10.534 (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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -134.141557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.648731 (E_RNA) where: Base-Base interactions energy: -99.372 where: short stacking energy: -35.142 Base-Backbone interact. energy: 1.953 local terms energy: -38.230482 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -1.324 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -224.702745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.702745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.810417 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.122 local terms energy: -72.976246 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -215.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.356871 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.795 local terms energy: -68.377368 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -220.754974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.754974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.074669 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.168 local terms energy: -70.539478 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -202.412505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.412505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.770588 (E_RNA) where: Base-Base interactions energy: -133.728 where: short stacking energy: -50.644 Base-Backbone interact. energy: -0.553 local terms energy: -68.489550 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -203.414387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.414387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746727 (E_RNA) where: Base-Base interactions energy: -142.126 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.421 local terms energy: -61.200043 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -157.598990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.598990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.434458 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.841 local terms energy: -64.978939 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 4.835 (S_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: 441 Temperature: 1.285714 Total energy: -98.714908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.714908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.794726 (E_RNA) where: Base-Base interactions energy: -66.884 where: short stacking energy: -20.452 Base-Backbone interact. energy: 1.311 local terms energy: -41.221754 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -0.976 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -138.725416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.725416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.136864 (E_RNA) where: Base-Base interactions energy: -84.436 where: short stacking energy: -25.262 Base-Backbone interact. energy: 2.004 local terms energy: -58.705411 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 2.411 (S_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: 442 Temperature: 0.900000 Total energy: -235.310615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.310615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.424128 (E_RNA) where: Base-Base interactions energy: -154.017 where: short stacking energy: -66.393 Base-Backbone interact. energy: -0.514 local terms energy: -81.128496 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -225.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423825 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.361 local terms energy: -72.306768 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -211.187080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.187080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.507257 (E_RNA) where: Base-Base interactions energy: -144.192 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.205 local terms energy: -67.153431 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -199.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.425747 (E_RNA) where: Base-Base interactions energy: -137.718 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.554 local terms energy: -61.153194 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -215.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109813 (E_RNA) where: Base-Base interactions energy: -137.134 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.506 local terms energy: -78.531571 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -144.406214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.406214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.016215 (E_RNA) where: Base-Base interactions energy: -97.198 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.897 local terms energy: -51.921377 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -152.786848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845715 (E_RNA) where: Base-Base interactions energy: -110.325 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.349 local terms energy: -45.171062 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: 0.655 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -78.728035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.381192 (E_RNA) where: Base-Base interactions energy: -38.551 where: short stacking energy: -8.069 Base-Backbone interact. energy: -0.321 local terms energy: -46.847680 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 6.653 (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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -225.109739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.213343 (E_RNA) where: Base-Base interactions energy: -152.678 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.921 local terms energy: -73.569726 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -228.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.284794 (E_RNA) where: Base-Base interactions energy: -149.671 where: short stacking energy: -65.236 Base-Backbone interact. energy: 0.147 local terms energy: -78.760528 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -218.833061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.833061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.925039 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -58.799 Base-Backbone interact. energy: 1.415 local terms energy: -71.139661 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -210.571100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.571100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.622870 (E_RNA) where: Base-Base interactions energy: -149.347 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.360 local terms energy: -64.222077 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -204.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424559 (E_RNA) where: Base-Base interactions energy: -133.337 where: short stacking energy: -43.609 Base-Backbone interact. energy: -0.458 local terms energy: -71.863789 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -152.734832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.734832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.407949 (E_RNA) where: Base-Base interactions energy: -99.955 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.191 local terms energy: -55.262080 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -160.091180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.744658 (E_RNA) where: Base-Base interactions energy: -98.979 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.246 local terms energy: -64.725867 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -58.501746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.501746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.550535 (E_RNA) where: Base-Base interactions energy: -35.486 where: short stacking energy: -23.900 Base-Backbone interact. energy: 2.047 local terms energy: -45.111578 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 20.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -238.370736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.370736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.493866 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.191 local terms energy: -86.291683 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.123 (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: 3 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -232.313300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.313300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513255 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -59.921 Base-Backbone interact. energy: -1.204 local terms energy: -80.766072 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -211.728900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.728900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985299 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.134 local terms energy: -65.640097 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -218.591824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.591824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.948154 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -59.409 Base-Backbone interact. energy: -0.266 local terms energy: -76.276776 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -198.688094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.947209 (E_RNA) where: Base-Base interactions energy: -127.686 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.557 local terms energy: -71.520953 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -154.595731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.595731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341142 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.506 local terms energy: -50.125273 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -135.340709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.340709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.040807 (E_RNA) where: Base-Base interactions energy: -85.417 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.334 local terms energy: -52.840115 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -80.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.871135 (E_RNA) where: Base-Base interactions energy: -52.109 where: short stacking energy: -14.690 Base-Backbone interact. energy: -1.648 local terms energy: -35.176061 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -9.952 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -233.058588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.058588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.294155 (E_RNA) where: Base-Base interactions energy: -156.643 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.225 local terms energy: -77.492743 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -230.363418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.409363 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.308 local terms energy: -83.331801 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -217.441067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.860772 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.298 local terms energy: -72.375947 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -211.858773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.231056 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -54.707 Base-Backbone interact. energy: 1.909 local terms energy: -76.536757 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -194.025481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.025481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.274113 (E_RNA) where: Base-Base interactions energy: -124.527 where: short stacking energy: -48.683 Base-Backbone interact. energy: -0.411 local terms energy: -69.336584 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -161.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.494902 (E_RNA) where: Base-Base interactions energy: -108.099 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.614 local terms energy: -57.105460 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -172.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.310063 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.049 local terms energy: -55.413246 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -88.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.551491 (E_RNA) where: Base-Base interactions energy: -56.495 where: short stacking energy: -19.407 Base-Backbone interact. energy: 0.848 local terms energy: -39.903857 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -1.427 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -236.742181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.742181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.742181 (E_RNA) where: Base-Base interactions energy: -154.681 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.411 local terms energy: -81.650156 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -19.596 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: 446 Temperature: 0.964286 Total energy: -234.288708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467420 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.148 local terms energy: -82.743212 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -213.451910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.451910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000370 (E_RNA) where: Base-Base interactions energy: -139.230 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.314 local terms energy: -77.063716 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -222.222160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.222160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.314484 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.282 local terms energy: -70.196347 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -200.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215656 (E_RNA) where: Base-Base interactions energy: -133.358 where: short stacking energy: -48.958 Base-Backbone interact. energy: -0.074 local terms energy: -68.060536 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -148.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133217 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -36.039 Base-Backbone interact. energy: -0.384 local terms energy: -63.724593 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 6.765 (S_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: 446 Temperature: 1.285714 Total energy: -162.756524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.756524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.319851 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.353 local terms energy: -62.307120 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -104.678144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.678144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.347783 (E_RNA) where: Base-Base interactions energy: -62.629 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.363 local terms energy: -54.179152 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -236.520693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.520693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568037 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.338 local terms energy: -80.608011 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -223.598523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.598523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.025914 (E_RNA) where: Base-Base interactions energy: -147.597 where: short stacking energy: -64.013 Base-Backbone interact. energy: -0.331 local terms energy: -79.009785 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -200.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.276813 (E_RNA) where: Base-Base interactions energy: -129.689 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.251 local terms energy: -72.337343 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -217.847014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.992874 (E_RNA) where: Base-Base interactions energy: -138.938 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.555 local terms energy: -78.500103 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -202.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.638864 (E_RNA) where: Base-Base interactions energy: -132.684 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.416 local terms energy: -70.538951 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -11.685 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: 447 Temperature: 1.221429 Total energy: -165.777167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.777167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.492381 (E_RNA) where: Base-Base interactions energy: -108.088 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.119 local terms energy: -60.285035 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -144.465740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.465740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.915227 (E_RNA) where: Base-Base interactions energy: -91.278 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.335 local terms energy: -58.302570 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -74.313067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.313067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.198374 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.196 local terms energy: -48.750161 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 15.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -236.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885232 (E_RNA) where: Base-Base interactions energy: -162.642 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.139 local terms energy: -74.103623 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -228.529563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.529563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.340993 (E_RNA) where: Base-Base interactions energy: -152.142 where: short stacking energy: -71.970 Base-Backbone interact. energy: -0.328 local terms energy: -78.875843 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -219.721643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.028517 (E_RNA) where: Base-Base interactions energy: -137.394 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.117 local terms energy: -82.517321 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -17.309 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: 8 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -209.540428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.540428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.903047 (E_RNA) where: Base-Base interactions energy: -136.318 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.390 local terms energy: -73.194529 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -174.028843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.028843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.008367 (E_RNA) where: Base-Base interactions energy: -112.140 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.366 local terms energy: -64.502602 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -190.916841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.916841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.193473 (E_RNA) where: Base-Base interactions energy: -131.103 where: short stacking energy: -50.714 Base-Backbone interact. energy: 0.689 local terms energy: -62.805420 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -116.659879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.659879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.427788 (E_RNA) where: Base-Base interactions energy: -68.390 where: short stacking energy: -24.757 Base-Backbone interact. energy: -0.218 local terms energy: -56.819095 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 8.768 (S_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: 448 Temperature: 1.350000 Total energy: -136.927402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.927402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160080 (E_RNA) where: Base-Base interactions energy: -86.303 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.103 local terms energy: -54.754330 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -240.039179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.039179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.041915 (E_RNA) where: Base-Base interactions energy: -156.902 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.215 local terms energy: -82.924790 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -234.399077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.628579 (E_RNA) where: Base-Base interactions energy: -151.544 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.441 local terms energy: -82.643898 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -229.891218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.891218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112716 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.332 local terms energy: -78.842008 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -200.004193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547930 (E_RNA) where: Base-Base interactions energy: -134.109 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.523 local terms energy: -65.916782 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -195.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.605664 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.371 local terms energy: -66.151756 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -10.119 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: 6 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -171.794105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.794105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.609057 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.597 local terms energy: -63.415670 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -125.275979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.275979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.431413 (E_RNA) where: Base-Base interactions energy: -79.618 where: short stacking energy: -22.157 Base-Backbone interact. energy: -0.130 local terms energy: -47.683143 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -2.434 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -131.867202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.867202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.219216 (E_RNA) where: Base-Base interactions energy: -84.322 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.313 local terms energy: -53.722074 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -230.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.384269 (E_RNA) where: Base-Base interactions energy: -155.725 where: short stacking energy: -67.029 Base-Backbone interact. energy: -0.692 local terms energy: -76.003019 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -238.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921595 (E_RNA) where: Base-Base interactions energy: -161.969 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.138 local terms energy: -76.814930 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -219.599604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.599604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158507 (E_RNA) where: Base-Base interactions energy: -143.197 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.395 local terms energy: -78.148263 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -200.349252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.467694 (E_RNA) where: Base-Base interactions energy: -126.228 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.050 local terms energy: -74.263178 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -178.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.151577 (E_RNA) where: Base-Base interactions energy: -119.851 where: short stacking energy: -48.037 Base-Backbone interact. energy: -0.699 local terms energy: -60.601798 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -180.148651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.148651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.488355 (E_RNA) where: Base-Base interactions energy: -123.577 where: short stacking energy: -47.434 Base-Backbone interact. energy: 0.309 local terms energy: -57.220734 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -122.530545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.110090 (E_RNA) where: Base-Base interactions energy: -75.772 where: short stacking energy: -22.895 Base-Backbone interact. energy: -0.287 local terms energy: -53.051453 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 6.580 (S_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: 450 Temperature: 1.350000 Total energy: -88.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.514834 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -25.410 Base-Backbone interact. energy: -0.308 local terms energy: -40.402707 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: 0.434 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -239.184721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.184721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461826 (E_RNA) where: Base-Base interactions energy: -159.560 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.644 local terms energy: -83.943143 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -235.192013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.192013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.239609 (E_RNA) where: Base-Base interactions energy: -154.692 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.432 local terms energy: -80.115959 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -211.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.247260 (E_RNA) where: Base-Base interactions energy: -136.495 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.198 local terms energy: -75.554123 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -187.556087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.423297 (E_RNA) where: Base-Base interactions energy: -126.839 where: short stacking energy: -55.923 Base-Backbone interact. energy: -0.920 local terms energy: -61.663970 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 1.867 (S_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: 451 Temperature: 1.157143 Total energy: -179.084380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.084380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.401588 (E_RNA) where: Base-Base interactions energy: -118.467 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.303 local terms energy: -64.677007 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -166.906583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.906583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.699715 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.247 local terms energy: -52.863139 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -128.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.418625 (E_RNA) where: Base-Base interactions energy: -83.464 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.529 local terms energy: -52.674460 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: 2.189 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -96.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932357 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -34.754 Base-Backbone interact. energy: 0.441 local terms energy: -39.743916 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -2.852 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -236.030938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.030938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.315854 (E_RNA) where: Base-Base interactions energy: -155.710 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.233 local terms energy: -80.372711 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -236.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992305 (E_RNA) where: Base-Base interactions energy: -157.634 where: short stacking energy: -71.093 Base-Backbone interact. energy: 0.016 local terms energy: -82.462996 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -206.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.081108 (E_RNA) where: Base-Base interactions energy: -134.070 where: short stacking energy: -56.134 Base-Backbone interact. energy: 1.494 local terms energy: -74.504896 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -214.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.192582 (E_RNA) where: Base-Base interactions energy: -144.197 where: short stacking energy: -54.855 Base-Backbone interact. energy: 0.640 local terms energy: -71.704880 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -186.829915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.829915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961760 (E_RNA) where: Base-Base interactions energy: -126.990 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.327 local terms energy: -62.431811 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -170.926673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.286888 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.239 local terms energy: -63.798469 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -112.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.678601 (E_RNA) where: Base-Base interactions energy: -81.358 where: short stacking energy: -22.017 Base-Backbone interact. energy: -0.223 local terms energy: -38.236608 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -3.981 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 6.715 (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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -118.816994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575126 (E_RNA) where: Base-Base interactions energy: -72.670 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.345 local terms energy: -51.560047 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -235.736396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.736396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.464390 (E_RNA) where: Base-Base interactions energy: -160.331 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.105 local terms energy: -76.027907 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -205.830236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.146915 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -48.735 Base-Backbone interact. energy: 0.038 local terms energy: -78.137579 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -219.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.912078 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.288 local terms energy: -81.337289 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -205.557624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.557624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.496034 (E_RNA) where: Base-Base interactions energy: -132.664 where: short stacking energy: -48.988 Base-Backbone interact. energy: -0.291 local terms energy: -75.142100 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -176.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.160452 (E_RNA) where: Base-Base interactions energy: -126.579 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.857 local terms energy: -49.932629 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -155.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.950020 (E_RNA) where: Base-Base interactions energy: -100.151 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.384 local terms energy: -58.414492 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -131.570871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.570871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.511575 (E_RNA) where: Base-Base interactions energy: -88.661 where: short stacking energy: -46.786 Base-Backbone interact. energy: -0.461 local terms energy: -55.389397 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -111.721555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.721555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.328077 (E_RNA) where: Base-Base interactions energy: -70.668 where: short stacking energy: -30.030 Base-Backbone interact. energy: 0.093 local terms energy: -50.752809 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -1.575 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -213.583344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.141792 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.468 local terms energy: -71.591135 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -226.022562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.022562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031011 (E_RNA) where: Base-Base interactions energy: -153.386 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.029 local terms energy: -72.615811 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -228.721567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.032464 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.396 local terms energy: -79.111045 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -201.985104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.086212 (E_RNA) where: Base-Base interactions energy: -136.547 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.458 local terms energy: -66.055551 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.101 (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: 6 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -184.810360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.810360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.860650 (E_RNA) where: Base-Base interactions energy: -129.262 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.646 local terms energy: -54.951818 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -8.560 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -183.564435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.077112 (E_RNA) where: Base-Base interactions energy: -123.381 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.403 local terms energy: -61.292724 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -123.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.812043 (E_RNA) where: Base-Base interactions energy: -75.518 where: short stacking energy: -18.331 Base-Backbone interact. energy: 0.469 local terms energy: -54.763907 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -126.846327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.432537 (E_RNA) where: Base-Base interactions energy: -84.451 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.310 local terms energy: -48.672177 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: 0.199 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 6.586 (S_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: 455 Temperature: 0.900000 Total energy: -224.710954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.155618 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.485 local terms energy: -76.907501 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -215.300251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.300251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518890 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -55.163 Base-Backbone interact. energy: -0.368 local terms energy: -73.391108 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -226.112845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.112845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.781400 (E_RNA) where: Base-Base interactions energy: -147.053 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.023 local terms energy: -79.704869 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -192.547382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.547382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.080950 (E_RNA) where: Base-Base interactions energy: -126.158 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.148 local terms energy: -67.567635 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -168.384995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.384995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.108810 (E_RNA) where: Base-Base interactions energy: -113.668 where: short stacking energy: -40.434 Base-Backbone interact. energy: -1.105 local terms energy: -56.443075 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -184.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.178308 (E_RNA) where: Base-Base interactions energy: -124.755 where: short stacking energy: -53.378 Base-Backbone interact. energy: 1.141 local terms energy: -62.564601 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -127.415142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.415142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.050268 (E_RNA) where: Base-Base interactions energy: -80.691 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.901 local terms energy: -49.459063 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -124.196732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.381103 (E_RNA) where: Base-Base interactions energy: -93.174 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.260 local terms energy: -37.946304 where: bonds (distance) C4'-P energy: -6.784 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -235.268647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.268647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351604 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.300 local terms energy: -81.444569 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -214.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626760 (E_RNA) where: Base-Base interactions energy: -141.358 where: short stacking energy: -61.000 Base-Backbone interact. energy: 0.592 local terms energy: -73.860002 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -231.047917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.092893 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.110 local terms energy: -72.046489 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -207.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376983 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.044 local terms energy: -72.078532 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -184.464929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.464929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.253340 (E_RNA) where: Base-Base interactions energy: -117.998 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.663 local terms energy: -69.592815 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -176.892104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.892104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518817 (E_RNA) where: Base-Base interactions energy: -120.264 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.806 local terms energy: -56.448676 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -2.893 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -143.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.742276 (E_RNA) where: Base-Base interactions energy: -99.846 where: short stacking energy: -36.694 Base-Backbone interact. energy: 0.873 local terms energy: -50.769439 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 5.933 (S_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: 456 Temperature: 1.350000 Total energy: -87.224293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.224293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.731805 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.325 local terms energy: -48.444239 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 10.508 (S_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: 457 Temperature: 0.900000 Total energy: -230.796931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.796931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.872414 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.480 local terms energy: -84.939904 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -225.468447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.061348 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.096 local terms energy: -83.023300 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -213.376683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.376683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897010 (E_RNA) where: Base-Base interactions energy: -136.190 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.974 local terms energy: -76.733350 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -198.669207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.980032 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.139 local terms energy: -64.044279 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.311 (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: 2 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -194.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.335644 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.316 local terms energy: -66.299872 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -188.395008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.395008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.799648 (E_RNA) where: Base-Base interactions energy: -122.854 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.727 local terms energy: -65.643424 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -150.131076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.131076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.218694 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -42.609 Base-Backbone interact. energy: 0.437 local terms energy: -58.289659 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -85.646581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.657013 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -16.214 Base-Backbone interact. energy: -0.488 local terms energy: -41.029806 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 0.779 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -233.477590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800554 (E_RNA) where: Base-Base interactions energy: -152.191 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.032 local terms energy: -81.577687 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -223.000540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.238359 (E_RNA) where: Base-Base interactions energy: -155.978 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.379 local terms energy: -67.622518 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -211.529946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.529946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.755707 (E_RNA) where: Base-Base interactions energy: -141.133 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.098 local terms energy: -70.941294 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -216.238266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.238266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.478103 (E_RNA) where: Base-Base interactions energy: -142.990 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.305 local terms energy: -73.183131 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -186.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.697773 (E_RNA) where: Base-Base interactions energy: -135.948 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.349 local terms energy: -50.412181 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -8.001 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -183.875630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.875630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011344 (E_RNA) where: Base-Base interactions energy: -118.715 where: short stacking energy: -42.847 Base-Backbone interact. energy: 0.091 local terms energy: -68.900117 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -162.381548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.381548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.181767 (E_RNA) where: Base-Base interactions energy: -112.638 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.919 local terms energy: -53.624768 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -8.423 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -109.195752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.195752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.212188 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -21.940 Base-Backbone interact. energy: -0.735 local terms energy: -41.784459 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -6.270 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -247.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185831 (E_RNA) where: Base-Base interactions energy: -164.090 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.131 local terms energy: -82.965161 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -221.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845878 (E_RNA) where: Base-Base interactions energy: -146.349 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.064 local terms energy: -75.752049 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.128 (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: 3 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -221.693286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.693286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.078053 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.294 local terms energy: -72.378448 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -212.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.099678 (E_RNA) where: Base-Base interactions energy: -144.917 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.404 local terms energy: -66.778529 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -177.600173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.600173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.843384 (E_RNA) where: Base-Base interactions energy: -108.701 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.088 local terms energy: -70.053606 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -189.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.747928 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -48.466 Base-Backbone interact. energy: -1.312 local terms energy: -69.095638 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -159.540738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.540738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.185064 (E_RNA) where: Base-Base interactions energy: -103.081 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.123 local terms energy: -63.980948 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -113.989426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.989426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.321236 (E_RNA) where: Base-Base interactions energy: -63.027 where: short stacking energy: -18.093 Base-Backbone interact. energy: -0.445 local terms energy: -55.849178 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -1.237 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -238.218997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322958 (E_RNA) where: Base-Base interactions energy: -151.060 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.173 local terms energy: -87.089902 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -221.126848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.126848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.233614 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.155 local terms energy: -76.543454 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -228.012519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.012519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056703 (E_RNA) where: Base-Base interactions energy: -152.889 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.446 local terms energy: -76.570255 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -204.897691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.897691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.230464 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -55.184 Base-Backbone interact. energy: -0.324 local terms energy: -68.573662 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -176.701898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.564275 (E_RNA) where: Base-Base interactions energy: -117.421 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.861 local terms energy: -60.379331 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -177.943471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.943471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803042 (E_RNA) where: Base-Base interactions energy: -116.922 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.475 local terms energy: -62.405426 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -9.988 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: 4 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -163.223300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.223300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.540537 (E_RNA) where: Base-Base interactions energy: -103.994 where: short stacking energy: -42.203 Base-Backbone interact. energy: -0.156 local terms energy: -66.390373 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -70.393684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.393684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.167658 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -8.855 Base-Backbone interact. energy: -0.321 local terms energy: -34.811911 where: bonds (distance) C4'-P energy: -6.464 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: 7.332 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -236.287102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.287102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.556630 (E_RNA) where: Base-Base interactions energy: -157.259 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.084 local terms energy: -81.048143 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -217.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.608554 (E_RNA) where: Base-Base interactions energy: -142.028 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.353 local terms energy: -76.680284 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -214.179584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.179584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411908 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -57.718 Base-Backbone interact. energy: 0.263 local terms energy: -73.003785 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -198.267546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232690 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.210 local terms energy: -56.334918 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.965 (S_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: 461 Temperature: 1.157143 Total energy: -175.432333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.432333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.497289 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -41.806 Base-Backbone interact. energy: -0.531 local terms energy: -63.927716 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 2.065 (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: 461 Temperature: 1.221429 Total energy: -189.516237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.516237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.941398 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.362 local terms energy: -62.315787 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -144.804810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.804810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.653964 (E_RNA) where: Base-Base interactions energy: -93.283 where: short stacking energy: -46.023 Base-Backbone interact. energy: -0.110 local terms energy: -60.261427 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -98.757283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.757283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.818573 (E_RNA) where: Base-Base interactions energy: -62.940 where: short stacking energy: -11.598 Base-Backbone interact. energy: -0.505 local terms energy: -43.373061 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -244.379100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.664446 (E_RNA) where: Base-Base interactions energy: -160.523 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.187 local terms energy: -84.513465 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -230.619490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.619490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.771033 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.425 local terms energy: -79.232145 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -215.852394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.852394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.919247 (E_RNA) where: Base-Base interactions energy: -142.800 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.222 local terms energy: -72.897183 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -199.786642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.615544 (E_RNA) where: Base-Base interactions energy: -132.907 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.288 local terms energy: -68.420849 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -186.426926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.426926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.354972 (E_RNA) where: Base-Base interactions energy: -123.103 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.271 local terms energy: -63.980959 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -175.233909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.411484 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.731 local terms energy: -56.862781 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: 1.385 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -170.297559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.297559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.632099 (E_RNA) where: Base-Base interactions energy: -117.046 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.011 local terms energy: -57.574962 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -107.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.821262 (E_RNA) where: Base-Base interactions energy: -72.602 where: short stacking energy: -22.947 Base-Backbone interact. energy: -0.279 local terms energy: -42.113358 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -6.451 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -239.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.765756 (E_RNA) where: Base-Base interactions energy: -157.123 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.144 local terms energy: -82.845885 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -232.154899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.169499 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.311 local terms energy: -81.658792 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -207.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.359825 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -55.330 Base-Backbone interact. energy: 0.237 local terms energy: -71.117209 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -200.769563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.769563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.219490 (E_RNA) where: Base-Base interactions energy: -128.001 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.224 local terms energy: -72.994393 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.032 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -201.694531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.694531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.106852 (E_RNA) where: Base-Base interactions energy: -126.702 where: short stacking energy: -60.334 Base-Backbone interact. energy: -0.128 local terms energy: -77.848541 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -177.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.169898 (E_RNA) where: Base-Base interactions energy: -116.694 where: short stacking energy: -45.808 Base-Backbone interact. energy: -0.085 local terms energy: -62.391393 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -141.810112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.810112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.036031 (E_RNA) where: Base-Base interactions energy: -87.815 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.169 local terms energy: -64.087754 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -94.545568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457912 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -18.807 Base-Backbone interact. energy: -0.509 local terms energy: -47.528284 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 7.912 (S_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: 464 Temperature: 0.900000 Total energy: -240.720971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.720971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.841916 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.144 local terms energy: -84.819428 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -229.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.922155 (E_RNA) where: Base-Base interactions energy: -150.962 where: short stacking energy: -70.840 Base-Backbone interact. energy: 0.460 local terms energy: -80.685836 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -206.010823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.490314 (E_RNA) where: Base-Base interactions energy: -139.330 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.109 local terms energy: -68.078845 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -215.817675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.817675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040357 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.316 local terms energy: -69.892514 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -177.120295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.120295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.029094 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.292 local terms energy: -69.417860 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -11.886 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -183.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.217919 (E_RNA) where: Base-Base interactions energy: -130.890 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.194 local terms energy: -60.390586 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -114.583447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.583447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.784342 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -23.570 Base-Backbone interact. energy: 0.105 local terms energy: -52.396392 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -132.799178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.799178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.652626 (E_RNA) where: Base-Base interactions energy: -75.095 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.312 local terms energy: -66.245824 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -233.811710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.811710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.088194 (E_RNA) where: Base-Base interactions energy: -153.988 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.077 local terms energy: -80.540886 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -220.793271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.957170 (E_RNA) where: Base-Base interactions energy: -148.291 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.197 local terms energy: -72.581128 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -212.492914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.492914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.172325 (E_RNA) where: Base-Base interactions energy: -150.601 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.755 local terms energy: -61.815606 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -212.180934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.180934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.252844 (E_RNA) where: Base-Base interactions energy: -141.771 where: short stacking energy: -57.355 Base-Backbone interact. energy: 0.043 local terms energy: -70.525478 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -12.739 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: 6 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -174.864253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.864253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.050604 (E_RNA) where: Base-Base interactions energy: -109.935 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.249 local terms energy: -69.865932 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -189.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.974737 (E_RNA) where: Base-Base interactions energy: -128.521 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.638 local terms energy: -63.457228 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -128.652068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.652068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.508115 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.195 local terms energy: -55.162569 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -161.907434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.907434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.868257 (E_RNA) where: Base-Base interactions energy: -111.074 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.148 local terms energy: -55.645897 where: bonds (distance) C4'-P energy: -7.741 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 4.961 (S_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: 466 Temperature: 0.900000 Total energy: -217.549360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.549360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650732 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.128 local terms energy: -78.175302 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -234.027428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.311038 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.083 local terms energy: -78.597668 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -224.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.330892 (E_RNA) where: Base-Base interactions energy: -150.198 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.523 local terms energy: -74.351987 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -197.468230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.659476 (E_RNA) where: Base-Base interactions energy: -133.421 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.224 local terms energy: -64.014456 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -212.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.749059 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.644 local terms energy: -74.441671 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -177.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.170343 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -44.631 Base-Backbone interact. energy: 1.791 local terms energy: -56.984763 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -180.435064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.435064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.119733 (E_RNA) where: Base-Base interactions energy: -111.087 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.237 local terms energy: -71.795669 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -105.711235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.711235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.876699 (E_RNA) where: Base-Base interactions energy: -75.865 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.496 local terms energy: -34.515759 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -224.542367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.542367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.970550 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.162 local terms energy: -80.179558 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -220.463691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.463691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.755628 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -58.514 Base-Backbone interact. energy: -0.828 local terms energy: -77.864198 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -225.512008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.512008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.073273 (E_RNA) where: Base-Base interactions energy: -146.655 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.082 local terms energy: -79.528802 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -208.711411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.711411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.356257 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.733 local terms energy: -71.941410 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -184.114705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.114705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946009 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.090 local terms energy: -58.008723 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -156.730151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.387599 (E_RNA) where: Base-Base interactions energy: -104.741 where: short stacking energy: -37.647 Base-Backbone interact. energy: 0.986 local terms energy: -58.632412 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -157.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.721201 (E_RNA) where: Base-Base interactions energy: -99.028 where: short stacking energy: -36.735 Base-Backbone interact. energy: -0.277 local terms energy: -63.416186 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 4.877 (S_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: 467 Temperature: 1.350000 Total energy: -141.860017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.860017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.863294 (E_RNA) where: Base-Base interactions energy: -91.594 where: short stacking energy: -30.894 Base-Backbone interact. energy: 0.779 local terms energy: -56.048120 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -224.851828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.851828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.175717 (E_RNA) where: Base-Base interactions energy: -150.835 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.541 local terms energy: -73.800022 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -214.937782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.937782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.388126 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -61.003 Base-Backbone interact. energy: 0.215 local terms energy: -69.066665 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -220.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.007880 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.591 local terms energy: -78.540323 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -224.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.268682 (E_RNA) where: Base-Base interactions energy: -151.291 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.089 local terms energy: -74.398603 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -190.363387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.363387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.001945 (E_RNA) where: Base-Base interactions energy: -126.189 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.342 local terms energy: -65.470633 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -170.101644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.153394 (E_RNA) where: Base-Base interactions energy: -98.150 where: short stacking energy: -46.172 Base-Backbone interact. energy: -0.233 local terms energy: -76.770489 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -149.026411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.026411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.009167 (E_RNA) where: Base-Base interactions energy: -113.615 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.188 local terms energy: -37.206470 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -2.713 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 1.983 (S_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: 468 Temperature: 1.350000 Total energy: -154.029800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.029800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.312008 (E_RNA) where: Base-Base interactions energy: -106.923 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.564 local terms energy: -50.354615 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -232.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617384 (E_RNA) where: Base-Base interactions energy: -150.750 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.622 local terms energy: -81.853536 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -223.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.215250 (E_RNA) where: Base-Base interactions energy: -137.588 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.411 local terms energy: -85.403037 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -227.659812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.659812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.332918 (E_RNA) where: Base-Base interactions energy: -149.895 where: short stacking energy: -65.796 Base-Backbone interact. energy: 0.306 local terms energy: -78.743508 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -216.423630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.423630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.063515 (E_RNA) where: Base-Base interactions energy: -142.981 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.114 local terms energy: -74.062920 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -168.064814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.064814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.898741 (E_RNA) where: Base-Base interactions energy: -111.074 where: short stacking energy: -36.640 Base-Backbone interact. energy: 1.742 local terms energy: -59.566743 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -168.326138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.933386 (E_RNA) where: Base-Base interactions energy: -103.519 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.138 local terms energy: -69.276064 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -136.023709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.023709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.847261 (E_RNA) where: Base-Base interactions energy: -89.812 where: short stacking energy: -26.192 Base-Backbone interact. energy: -0.464 local terms energy: -53.024475 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -5.754 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -134.347884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.347884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.784067 (E_RNA) where: Base-Base interactions energy: -90.966 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.064 local terms energy: -45.754657 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: 2.999 tors. eta vs tors. theta energy: -9.550 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -222.992861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.199488 (E_RNA) where: Base-Base interactions energy: -145.090 where: short stacking energy: -60.414 Base-Backbone interact. energy: -0.787 local terms energy: -77.322863 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -226.373589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.655672 (E_RNA) where: Base-Base interactions energy: -150.685 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.741 local terms energy: -75.230238 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -225.077177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.077177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.239768 (E_RNA) where: Base-Base interactions energy: -146.975 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.055 local terms energy: -78.209734 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -204.588890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965739 (E_RNA) where: Base-Base interactions energy: -137.946 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.149 local terms energy: -66.870447 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -185.572641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.572641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694027 (E_RNA) where: Base-Base interactions energy: -122.433 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.223 local terms energy: -63.038283 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -8.271 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: 4 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -161.540006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.540006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.340848 (E_RNA) where: Base-Base interactions energy: -92.875 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.785 local terms energy: -71.680052 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 3.801 (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: 6 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -168.710947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.710947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.413992 (E_RNA) where: Base-Base interactions energy: -108.053 where: short stacking energy: -44.329 Base-Backbone interact. energy: 0.036 local terms energy: -63.396662 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -8.428 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -135.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.210788 (E_RNA) where: Base-Base interactions energy: -94.282 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.293 local terms energy: -48.636022 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -231.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150623 (E_RNA) where: Base-Base interactions energy: -150.392 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.347 local terms energy: -81.802627 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -230.195165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.195165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.495939 (E_RNA) where: Base-Base interactions energy: -153.245 where: short stacking energy: -71.859 Base-Backbone interact. energy: -0.055 local terms energy: -77.921552 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -218.499916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.499916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.989348 (E_RNA) where: Base-Base interactions energy: -144.303 where: short stacking energy: -60.469 Base-Backbone interact. energy: 0.074 local terms energy: -74.760540 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -215.188894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.673983 (E_RNA) where: Base-Base interactions energy: -143.414 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.156 local terms energy: -72.104037 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -191.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.132274 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.101 local terms energy: -65.669382 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -175.214696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.214696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.574606 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.587 local terms energy: -62.560967 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 2.360 (S_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: 471 Temperature: 1.285714 Total energy: -146.920944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.920944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.773482 (E_RNA) where: Base-Base interactions energy: -90.526 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.213 local terms energy: -60.034216 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -134.428150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.428150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.788675 (E_RNA) where: Base-Base interactions energy: -90.303 where: short stacking energy: -37.163 Base-Backbone interact. energy: 0.154 local terms energy: -47.639806 where: bonds (distance) C4'-P energy: -5.118 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -244.683236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.733833 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.025 local terms energy: -87.745716 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -231.130577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.130577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.439272 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.499 local terms energy: -82.308878 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -217.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373970 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.081 local terms energy: -71.177938 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -222.264328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.264328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356382 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -63.481 Base-Backbone interact. energy: -1.312 local terms energy: -76.283744 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -189.088453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.748171 (E_RNA) where: Base-Base interactions energy: -139.600 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.313 local terms energy: -49.834548 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -179.285953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.285953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.502220 (E_RNA) where: Base-Base interactions energy: -122.573 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.219 local terms energy: -58.108872 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -151.921122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.276616 (E_RNA) where: Base-Base interactions energy: -114.631 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.279 local terms energy: -40.852712 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -146.602851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.602851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.240570 (E_RNA) where: Base-Base interactions energy: -90.819 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.468 local terms energy: -57.953232 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -235.537536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.537536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945344 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -69.379 Base-Backbone interact. energy: 0.466 local terms energy: -80.453989 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -20.657 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -225.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.718722 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.685 local terms energy: -82.183366 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -219.499463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.499463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651887 (E_RNA) where: Base-Base interactions energy: -140.138 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.044 local terms energy: -79.518142 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -218.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.090582 (E_RNA) where: Base-Base interactions energy: -148.366 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.733 local terms energy: -69.991963 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -202.294558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.294558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.674047 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.266 local terms energy: -66.188960 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -18.976 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -196.723989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.723989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.806933 (E_RNA) where: Base-Base interactions energy: -130.029 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.219 local terms energy: -67.558659 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -13.452 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -157.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.467575 (E_RNA) where: Base-Base interactions energy: -112.458 where: short stacking energy: -35.410 Base-Backbone interact. energy: 0.280 local terms energy: -48.289178 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -5.665 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -159.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.876788 (E_RNA) where: Base-Base interactions energy: -102.370 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.126 local terms energy: -58.380486 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 1.565 (S_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: 474 Temperature: 0.900000 Total energy: -237.827863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.827863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.020459 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.009 local terms energy: -83.657041 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -219.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.022190 (E_RNA) where: Base-Base interactions energy: -136.017 where: short stacking energy: -55.995 Base-Backbone interact. energy: -0.506 local terms energy: -83.499341 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -212.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672641 (E_RNA) where: Base-Base interactions energy: -138.117 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.204 local terms energy: -76.231825 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -220.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359985 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.593 local terms energy: -75.556068 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -190.262928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.262928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434521 (E_RNA) where: Base-Base interactions energy: -125.280 where: short stacking energy: -45.467 Base-Backbone interact. energy: -0.246 local terms energy: -65.455326 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -202.141534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.141534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216154 (E_RNA) where: Base-Base interactions energy: -139.922 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.127 local terms energy: -63.166216 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -157.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.646395 (E_RNA) where: Base-Base interactions energy: -106.620 where: short stacking energy: -43.927 Base-Backbone interact. energy: 3.501 local terms energy: -61.528047 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -152.344410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.890833 (E_RNA) where: Base-Base interactions energy: -101.398 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.207 local terms energy: -51.285971 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -2.156 tors. eta vs tors. theta energy: -6.541 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -232.497603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925207 (E_RNA) where: Base-Base interactions energy: -157.655 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.034 local terms energy: -76.842911 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -217.358327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.446649 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.279 local terms energy: -81.093166 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -213.987531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.987531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.720823 (E_RNA) where: Base-Base interactions energy: -142.889 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.683 local terms energy: -71.364043 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -193.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822078 (E_RNA) where: Base-Base interactions energy: -126.038 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.710 local terms energy: -68.073666 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -204.874588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266827 (E_RNA) where: Base-Base interactions energy: -136.004 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.224 local terms energy: -69.038937 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -15.800 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: 2 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -189.972193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.972193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.461054 (E_RNA) where: Base-Base interactions energy: -130.217 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.145 local terms energy: -60.099768 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -160.333286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.333286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.124086 (E_RNA) where: Base-Base interactions energy: -102.604 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.511 local terms energy: -61.009455 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -175.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.847538 (E_RNA) where: Base-Base interactions energy: -113.650 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.588 local terms energy: -63.610396 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -216.529163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.529163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.644132 (E_RNA) where: Base-Base interactions energy: -141.203 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.233 local terms energy: -75.207343 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -242.687586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.687586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.101793 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.081 local terms energy: -85.235431 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -218.497650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.497650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.120470 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.440 local terms energy: -78.678566 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -216.846053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.846053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.245292 (E_RNA) where: Base-Base interactions energy: -139.912 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.590 local terms energy: -76.743918 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -190.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.273056 (E_RNA) where: Base-Base interactions energy: -123.860 where: short stacking energy: -48.861 Base-Backbone interact. energy: -0.454 local terms energy: -66.959053 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -1.344 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -190.794815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.794815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.969186 (E_RNA) where: Base-Base interactions energy: -130.619 where: short stacking energy: -58.360 Base-Backbone interact. energy: 0.035 local terms energy: -60.384535 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -6.726 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -17.187 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -189.677427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.677427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.320855 (E_RNA) where: Base-Base interactions energy: -121.263 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.466 local terms energy: -68.591665 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -164.701960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.701960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.132195 (E_RNA) where: Base-Base interactions energy: -108.441 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.037 local terms energy: -59.653803 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -236.956591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.956591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.257260 (E_RNA) where: Base-Base interactions energy: -154.125 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.153 local terms energy: -83.667348 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -236.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125714 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.037 local terms energy: -90.998841 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -203.321160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.321160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.777271 (E_RNA) where: Base-Base interactions energy: -137.062 where: short stacking energy: -56.326 Base-Backbone interact. energy: -0.450 local terms energy: -66.840695 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -200.354859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.354859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543195 (E_RNA) where: Base-Base interactions energy: -130.446 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.336 local terms energy: -69.760884 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -187.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.768195 (E_RNA) where: Base-Base interactions energy: -128.459 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.624 local terms energy: -62.107239 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 2.987 (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: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -187.020762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.020762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.970259 (E_RNA) where: Base-Base interactions energy: -120.790 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.351 local terms energy: -66.830091 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.949 (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: 2 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -166.771595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.771595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.945466 (E_RNA) where: Base-Base interactions energy: -124.398 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.218 local terms energy: -43.329807 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -5.805 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -175.723986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.565636 (E_RNA) where: Base-Base interactions energy: -122.264 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.030 local terms energy: -59.271988 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -231.116494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455153 (E_RNA) where: Base-Base interactions energy: -150.145 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.215 local terms energy: -82.843886 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -238.934891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.934891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.111571 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.087 local terms energy: -82.534395 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -208.186716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.186716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.352402 (E_RNA) where: Base-Base interactions energy: -132.973 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.547 local terms energy: -74.832011 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -217.139591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.139591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.414717 (E_RNA) where: Base-Base interactions energy: -142.718 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.988 local terms energy: -73.708670 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -185.149860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.149860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.706815 (E_RNA) where: Base-Base interactions energy: -122.896 where: short stacking energy: -45.327 Base-Backbone interact. energy: 3.639 local terms energy: -66.449137 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -189.482088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.379490 (E_RNA) where: Base-Base interactions energy: -126.956 where: short stacking energy: -50.491 Base-Backbone interact. energy: -1.082 local terms energy: -64.341757 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -152.685295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.685295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.647521 (E_RNA) where: Base-Base interactions energy: -103.725 where: short stacking energy: -34.056 Base-Backbone interact. energy: 0.012 local terms energy: -56.270324 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -161.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070725 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -37.355 Base-Backbone interact. energy: 0.648 local terms energy: -60.642855 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -236.321694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.370270 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.278 local terms energy: -89.089609 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -232.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738633 (E_RNA) where: Base-Base interactions energy: -155.224 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.161 local terms energy: -78.414527 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -209.465679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.465679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797646 (E_RNA) where: Base-Base interactions energy: -146.284 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.538 local terms energy: -62.974909 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -210.520814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.520814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.713797 (E_RNA) where: Base-Base interactions energy: -137.467 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.744 local terms energy: -72.502618 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -187.216644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.216644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.350289 (E_RNA) where: Base-Base interactions energy: -128.174 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.491 local terms energy: -58.684833 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -181.893630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.893630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.411970 (E_RNA) where: Base-Base interactions energy: -127.603 where: short stacking energy: -46.730 Base-Backbone interact. energy: 0.059 local terms energy: -57.928903 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -137.055980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.257344 (E_RNA) where: Base-Base interactions energy: -91.753 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.146 local terms energy: -50.358140 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -134.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.089435 (E_RNA) where: Base-Base interactions energy: -100.351 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.338 local terms energy: -44.729187 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -241.595225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.595225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718485 (E_RNA) where: Base-Base interactions energy: -161.607 where: short stacking energy: -70.351 Base-Backbone interact. energy: -0.153 local terms energy: -80.247481 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -214.003576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.344362 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.196 local terms energy: -66.151435 where: bonds (distance) C4'-P energy: -7.951 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -222.900792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.208716 (E_RNA) where: Base-Base interactions energy: -147.719 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.429 local terms energy: -75.060714 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -221.774338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.857880 (E_RNA) where: Base-Base interactions energy: -149.809 where: short stacking energy: -58.001 Base-Backbone interact. energy: 1.208 local terms energy: -73.256935 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -186.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.357602 (E_RNA) where: Base-Base interactions energy: -120.900 where: short stacking energy: -39.739 Base-Backbone interact. energy: -0.498 local terms energy: -67.492867 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -182.470330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.470330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611588 (E_RNA) where: Base-Base interactions energy: -122.089 where: short stacking energy: -49.912 Base-Backbone interact. energy: -0.742 local terms energy: -59.781162 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -161.091634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.091634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.307581 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.028 local terms energy: -56.093460 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -153.785223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.785223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.637133 (E_RNA) where: Base-Base interactions energy: -107.233 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.163 local terms energy: -54.632175 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -248.331552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.331552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.460104 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.366 local terms energy: -85.085605 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -211.549215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.549215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.048775 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -59.987 Base-Backbone interact. energy: 0.434 local terms energy: -70.153760 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -17.803 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -220.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338680 (E_RNA) where: Base-Base interactions energy: -149.344 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.169 local terms energy: -71.131967 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -198.095212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.095212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.766260 (E_RNA) where: Base-Base interactions energy: -126.138 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.620 local terms energy: -72.692410 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -213.755124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.146036 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.374 local terms energy: -71.415480 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -176.475448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.475448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.917203 (E_RNA) where: Base-Base interactions energy: -121.075 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.246 local terms energy: -59.823321 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -182.578888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.578888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.846968 (E_RNA) where: Base-Base interactions energy: -113.997 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.353 local terms energy: -68.497194 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -158.054648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.054648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.663439 (E_RNA) where: Base-Base interactions energy: -104.853 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.081 local terms energy: -59.729958 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -244.852492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.852492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.371004 (E_RNA) where: Base-Base interactions energy: -163.595 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.236 local terms energy: -81.540868 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -208.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088434 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.584 local terms energy: -68.951921 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -15.011 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: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -223.953088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.953088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133087 (E_RNA) where: Base-Base interactions energy: -146.900 where: short stacking energy: -63.503 Base-Backbone interact. energy: 0.838 local terms energy: -78.279408 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -200.949526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.949526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.946628 (E_RNA) where: Base-Base interactions energy: -136.838 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.883 local terms energy: -64.833301 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -203.025537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.025537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.416145 (E_RNA) where: Base-Base interactions energy: -126.333 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.370 local terms energy: -77.081269 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -197.618770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.100546 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -45.079 Base-Backbone interact. energy: -0.192 local terms energy: -69.947052 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -194.863182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.863182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974924 (E_RNA) where: Base-Base interactions energy: -127.438 where: short stacking energy: -52.751 Base-Backbone interact. energy: 0.378 local terms energy: -67.914705 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -16.916 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -164.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.353643 (E_RNA) where: Base-Base interactions energy: -108.941 where: short stacking energy: -46.461 Base-Backbone interact. energy: -0.121 local terms energy: -59.429301 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -251.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.060887 (E_RNA) where: Base-Base interactions energy: -170.206 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.270 local terms energy: -81.584885 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -223.728290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.728290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.857468 (E_RNA) where: Base-Base interactions energy: -144.779 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.207 local terms energy: -78.871153 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -217.273614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.273614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382116 (E_RNA) where: Base-Base interactions energy: -146.108 where: short stacking energy: -59.281 Base-Backbone interact. energy: -0.564 local terms energy: -70.709684 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -197.539348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.539348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955659 (E_RNA) where: Base-Base interactions energy: -137.157 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.257 local terms energy: -64.097949 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -193.333886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.333886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989137 (E_RNA) where: Base-Base interactions energy: -121.857 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.598 local terms energy: -71.533849 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -186.682090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.099748 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.203 local terms energy: -58.288430 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -177.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.955040 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -40.045 Base-Backbone interact. energy: -1.295 local terms energy: -61.572773 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -9.670 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -138.307361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.307361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.866359 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -33.104 Base-Backbone interact. energy: 0.966 local terms energy: -52.144184 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -255.669480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.669480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.728691 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.219 local terms energy: -90.649951 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -241.116612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.212247 (E_RNA) where: Base-Base interactions energy: -158.043 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.283 local terms energy: -82.963323 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.096 (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: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -213.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001697 (E_RNA) where: Base-Base interactions energy: -147.422 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.671 local terms energy: -65.909321 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -198.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898462 (E_RNA) where: Base-Base interactions energy: -130.501 where: short stacking energy: -50.744 Base-Backbone interact. energy: -0.511 local terms energy: -69.069639 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -191.407850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.407850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600552 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -42.171 Base-Backbone interact. energy: 0.958 local terms energy: -65.529651 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -195.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.638452 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.596 local terms energy: -62.560556 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -13.835 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -146.771541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.771541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.307567 (E_RNA) where: Base-Base interactions energy: -97.590 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.096 local terms energy: -51.621943 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -172.446208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.446208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.714951 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.753 local terms energy: -55.081864 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -250.889944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.116147 (E_RNA) where: Base-Base interactions energy: -161.112 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.184 local terms energy: -89.820080 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -22.530 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: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -223.854427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.854427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052812 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -59.473 Base-Backbone interact. energy: 0.115 local terms energy: -80.048428 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -15.173 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: 485 Temperature: 1.028571 Total energy: -228.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888708 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.253 local terms energy: -71.672936 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -208.991536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.991536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.018668 (E_RNA) where: Base-Base interactions energy: -142.548 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.092 local terms energy: -66.379174 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -177.993084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.993084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.249903 (E_RNA) where: Base-Base interactions energy: -118.414 where: short stacking energy: -39.373 Base-Backbone interact. energy: -0.628 local terms energy: -60.314702 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -207.078402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.794221 (E_RNA) where: Base-Base interactions energy: -135.365 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.596 local terms energy: -72.718019 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -149.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.907770 (E_RNA) where: Base-Base interactions energy: -92.038 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.049 local terms energy: -64.613828 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -177.519210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.519210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.185448 (E_RNA) where: Base-Base interactions energy: -118.106 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.724 local terms energy: -59.355565 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -237.404268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.404268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779788 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -67.434 Base-Backbone interact. energy: -0.131 local terms energy: -82.451908 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -220.071481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.071481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.191357 (E_RNA) where: Base-Base interactions energy: -144.460 where: short stacking energy: -60.831 Base-Backbone interact. energy: 0.382 local terms energy: -76.113463 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -231.575616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.575616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.853944 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -65.719 Base-Backbone interact. energy: -0.239 local terms energy: -83.261135 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -209.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.233709 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.303 local terms energy: -69.457718 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -185.592610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.626419 (E_RNA) where: Base-Base interactions energy: -123.119 where: short stacking energy: -45.099 Base-Backbone interact. energy: 0.371 local terms energy: -63.878580 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -190.562136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.562136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306539 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.434 local terms energy: -64.596923 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -150.667622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.476729 (E_RNA) where: Base-Base interactions energy: -109.785 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.323 local terms energy: -47.368787 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -179.123018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.123018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.644260 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -38.367 Base-Backbone interact. energy: -0.533 local terms energy: -64.902573 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -244.699306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.824467 (E_RNA) where: Base-Base interactions energy: -162.799 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.265 local terms energy: -81.760153 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -231.349513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.349513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.698610 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.285 local terms energy: -83.258166 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.236 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: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -222.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.710255 (E_RNA) where: Base-Base interactions energy: -146.498 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.869 local terms energy: -75.343114 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -196.313529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.313529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.637758 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.126 local terms energy: -71.382973 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -10.008 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -206.608036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.608036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.775230 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.557 local terms energy: -71.192675 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -14.359 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -175.377609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.377609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.245897 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -41.649 Base-Backbone interact. energy: 0.593 local terms energy: -59.447977 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -145.688237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.688237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.140544 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -23.827 Base-Backbone interact. energy: -0.117 local terms energy: -60.712399 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -159.964373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.964373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.183785 (E_RNA) where: Base-Base interactions energy: -100.306 where: short stacking energy: -24.703 Base-Backbone interact. energy: 1.000 local terms energy: -63.586090 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -236.452761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.452761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.740130 (E_RNA) where: Base-Base interactions energy: -151.425 where: short stacking energy: -66.299 Base-Backbone interact. energy: 0.078 local terms energy: -86.947516 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -233.485969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.485969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.720612 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.171 local terms energy: -73.439409 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -223.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613109 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -61.287 Base-Backbone interact. energy: 0.484 local terms energy: -81.650203 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -14.218 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: 6 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -195.824482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.824482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308224 (E_RNA) where: Base-Base interactions energy: -130.221 where: short stacking energy: -50.755 Base-Backbone interact. energy: -1.253 local terms energy: -64.834285 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -190.915743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.915743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243476 (E_RNA) where: Base-Base interactions energy: -134.805 where: short stacking energy: -53.113 Base-Backbone interact. energy: -0.316 local terms energy: -56.123008 where: bonds (distance) C4'-P energy: -5.438 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -156.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.199954 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.573 local terms energy: -57.660337 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -166.376769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.376769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.563834 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.716 local terms energy: -62.265344 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -127.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.879171 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -19.417 Base-Backbone interact. energy: -0.104 local terms energy: -53.037029 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 7.719 (S_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: 489 Temperature: 0.900000 Total energy: -233.157256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.157256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590709 (E_RNA) where: Base-Base interactions energy: -153.250 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.246 local terms energy: -81.422748 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -217.080880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.080880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.072284 (E_RNA) where: Base-Base interactions energy: -143.600 where: short stacking energy: -59.208 Base-Backbone interact. energy: 1.517 local terms energy: -75.988955 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -16.945 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -226.151139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.151139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535058 (E_RNA) where: Base-Base interactions energy: -153.843 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.206 local terms energy: -72.881648 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -205.988936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.227562 (E_RNA) where: Base-Base interactions energy: -127.169 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.296 local terms energy: -78.763068 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -179.996480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.996480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.594249 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.091 local terms energy: -67.291638 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -168.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.388604 (E_RNA) where: Base-Base interactions energy: -108.867 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.940 local terms energy: -62.581443 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -13.481 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -177.925526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.925526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.625708 (E_RNA) where: Base-Base interactions energy: -122.067 where: short stacking energy: -48.287 Base-Backbone interact. energy: 1.162 local terms energy: -57.721062 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -177.244621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.244621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.311301 (E_RNA) where: Base-Base interactions energy: -117.772 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.101 local terms energy: -61.438917 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -235.870846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.870846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.328281 (E_RNA) where: Base-Base interactions energy: -158.212 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.439 local terms energy: -78.407330 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -224.862948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.714402 (E_RNA) where: Base-Base interactions energy: -145.071 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.479 local terms energy: -80.164286 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -224.016897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.165601 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -66.605 Base-Backbone interact. energy: -0.049 local terms energy: -78.470956 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -199.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.201195 (E_RNA) where: Base-Base interactions energy: -129.696 where: short stacking energy: -45.801 Base-Backbone interact. energy: 0.582 local terms energy: -72.055839 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -179.264994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.264994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.408734 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -53.559 Base-Backbone interact. energy: 1.691 local terms energy: -64.798208 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -176.142196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.142196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.618294 (E_RNA) where: Base-Base interactions energy: -130.466 where: short stacking energy: -49.872 Base-Backbone interact. energy: 0.947 local terms energy: -48.099172 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -0.386 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -163.307891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.307891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.131234 (E_RNA) where: Base-Base interactions energy: -115.834 where: short stacking energy: -34.429 Base-Backbone interact. energy: -0.587 local terms energy: -50.033866 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -4.289 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -152.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.752893 (E_RNA) where: Base-Base interactions energy: -99.005 where: short stacking energy: -36.015 Base-Backbone interact. energy: -0.796 local terms energy: -53.951503 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -229.842231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.229452 (E_RNA) where: Base-Base interactions energy: -144.325 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.237 local terms energy: -86.630186 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -246.976734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.976734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.985233 (E_RNA) where: Base-Base interactions energy: -158.316 where: short stacking energy: -70.201 Base-Backbone interact. energy: 0.535 local terms energy: -89.203505 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -228.035603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.035603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044236 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.125 local terms energy: -80.984669 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -204.526767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.076841 (E_RNA) where: Base-Base interactions energy: -137.068 where: short stacking energy: -54.070 Base-Backbone interact. energy: -1.014 local terms energy: -66.994337 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -16.033 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: 6 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -182.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.406734 (E_RNA) where: Base-Base interactions energy: -117.920 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.428 local terms energy: -65.249022 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -190.877120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.877120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.110200 (E_RNA) where: Base-Base interactions energy: -128.791 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.278 local terms energy: -63.040778 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 1.233 (S_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: 491 Temperature: 1.285714 Total energy: -156.789261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.789261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.138070 (E_RNA) where: Base-Base interactions energy: -107.290 where: short stacking energy: -39.909 Base-Backbone interact. energy: -0.135 local terms energy: -54.292359 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -148.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.843020 (E_RNA) where: Base-Base interactions energy: -92.957 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.244 local terms energy: -56.365504 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -241.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747572 (E_RNA) where: Base-Base interactions energy: -158.583 where: short stacking energy: -70.698 Base-Backbone interact. energy: -0.374 local terms energy: -82.878051 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -227.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203486 (E_RNA) where: Base-Base interactions energy: -146.995 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.690 local terms energy: -80.518425 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -226.895600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.895600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700977 (E_RNA) where: Base-Base interactions energy: -147.915 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.232 local terms energy: -79.553799 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.805 (S_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: 492 Temperature: 1.092857 Total energy: -212.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.031351 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -58.406 Base-Backbone interact. energy: 0.787 local terms energy: -73.818871 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -200.308783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.434181 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.309 local terms energy: -66.708368 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -196.069366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.233893 (E_RNA) where: Base-Base interactions energy: -131.325 where: short stacking energy: -52.778 Base-Backbone interact. energy: -1.010 local terms energy: -64.064179 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -148.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.362664 (E_RNA) where: Base-Base interactions energy: -104.400 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.101 local terms energy: -51.861320 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -133.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.959874 (E_RNA) where: Base-Base interactions energy: -93.306 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.422 local terms energy: -48.319875 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -239.119662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.119662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.203294 (E_RNA) where: Base-Base interactions energy: -155.674 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.449 local terms energy: -83.931201 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -218.622098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.897043 (E_RNA) where: Base-Base interactions energy: -141.810 where: short stacking energy: -58.088 Base-Backbone interact. energy: -0.245 local terms energy: -76.842254 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -220.776328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.033778 (E_RNA) where: Base-Base interactions energy: -150.692 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.242 local terms energy: -70.099647 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -214.815027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.815027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.391315 (E_RNA) where: Base-Base interactions energy: -139.896 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.674 local terms energy: -74.821652 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -204.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.807162 (E_RNA) where: Base-Base interactions energy: -139.033 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.376 local terms energy: -66.398447 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -193.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.282825 (E_RNA) where: Base-Base interactions energy: -126.290 where: short stacking energy: -47.835 Base-Backbone interact. energy: 0.855 local terms energy: -68.203020 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -145.523405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.523405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.093099 (E_RNA) where: Base-Base interactions energy: -93.961 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.023 local terms energy: -53.559281 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -153.601103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.601103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.857158 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.369 local terms energy: -64.520017 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -232.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.680843 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.400 local terms energy: -86.901335 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -213.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.660075 (E_RNA) where: Base-Base interactions energy: -144.691 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.560 local terms energy: -68.409632 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -211.922534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.922534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359115 (E_RNA) where: Base-Base interactions energy: -144.487 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.818 local terms energy: -67.144127 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -220.515557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.515557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974145 (E_RNA) where: Base-Base interactions energy: -144.608 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.165 local terms energy: -76.201280 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -205.107424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.187810 (E_RNA) where: Base-Base interactions energy: -142.506 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.392 local terms energy: -62.289200 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -166.856156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.856156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.127361 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -41.467 Base-Backbone interact. energy: 0.605 local terms energy: -55.146745 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -144.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.135401 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -38.646 Base-Backbone interact. energy: 2.468 local terms energy: -59.588720 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -131.510291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.510291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.011247 (E_RNA) where: Base-Base interactions energy: -89.436 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.382 local terms energy: -49.193079 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -2.483 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 7.501 (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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -235.651509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.651509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771960 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.936 local terms energy: -82.573613 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -224.335583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.846994 (E_RNA) where: Base-Base interactions energy: -143.424 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.954 local terms energy: -80.469420 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -207.057109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415836 (E_RNA) where: Base-Base interactions energy: -134.730 where: short stacking energy: -52.485 Base-Backbone interact. energy: -0.084 local terms energy: -72.601777 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -207.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.414963 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.392 local terms energy: -63.869817 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -214.936124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856565 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.357 local terms energy: -72.678282 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -10.170 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -150.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.607743 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -44.073 Base-Backbone interact. energy: -0.461 local terms energy: -45.984738 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -162.721615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.721615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.136722 (E_RNA) where: Base-Base interactions energy: -102.076 where: short stacking energy: -32.894 Base-Backbone interact. energy: 1.963 local terms energy: -64.023615 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -127.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.246866 (E_RNA) where: Base-Base interactions energy: -84.373 where: short stacking energy: -34.296 Base-Backbone interact. energy: -0.120 local terms energy: -47.339138 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -236.708284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.708284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883469 (E_RNA) where: Base-Base interactions energy: -156.381 where: short stacking energy: -65.924 Base-Backbone interact. energy: 3.456 local terms energy: -84.616984 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -219.746311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.746311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882110 (E_RNA) where: Base-Base interactions energy: -150.108 where: short stacking energy: -64.736 Base-Backbone interact. energy: 1.822 local terms energy: -71.596534 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -211.450318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.559807 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.658 local terms energy: -72.953682 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -203.275540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675904 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.594 local terms energy: -73.581375 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -143.605134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.605134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.964195 (E_RNA) where: Base-Base interactions energy: -91.654 where: short stacking energy: -40.219 Base-Backbone interact. energy: 0.944 local terms energy: -58.253815 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -209.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497270 (E_RNA) where: Base-Base interactions energy: -145.438 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.071 local terms energy: -64.988634 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -16.520 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -151.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.206074 (E_RNA) where: Base-Base interactions energy: -107.595 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.211 local terms energy: -50.673922 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -129.192682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.192682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.525135 (E_RNA) where: Base-Base interactions energy: -81.729 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.318 local terms energy: -56.479062 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -233.704681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.704681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.846047 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.502 local terms energy: -83.825676 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -212.391632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951303 (E_RNA) where: Base-Base interactions energy: -141.632 where: short stacking energy: -56.486 Base-Backbone interact. energy: -1.111 local terms energy: -70.769332 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -213.169065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.169065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.300430 (E_RNA) where: Base-Base interactions energy: -134.366 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.690 local terms energy: -78.244509 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -204.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806433 (E_RNA) where: Base-Base interactions energy: -144.264 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.540 local terms energy: -60.452827 where: bonds (distance) C4'-P energy: -2.077 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -130.353238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.353238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.040411 (E_RNA) where: Base-Base interactions energy: -89.889 where: short stacking energy: -47.443 Base-Backbone interact. energy: -0.207 local terms energy: -52.691935 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 11.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -202.892945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.275641 (E_RNA) where: Base-Base interactions energy: -134.801 where: short stacking energy: -54.472 Base-Backbone interact. energy: -0.031 local terms energy: -68.442739 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -16.594 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -142.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.287706 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -33.506 Base-Backbone interact. energy: 0.140 local terms energy: -45.710141 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -4.555 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -7.247 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: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -139.660621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.660621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.981958 (E_RNA) where: Base-Base interactions energy: -95.458 where: short stacking energy: -40.044 Base-Backbone interact. energy: 0.221 local terms energy: -49.744580 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -223.854701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.854701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.252057 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -65.691 Base-Backbone interact. energy: -0.226 local terms energy: -77.640405 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -202.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144386 (E_RNA) where: Base-Base interactions energy: -130.652 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.568 local terms energy: -71.924450 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -227.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.125779 (E_RNA) where: Base-Base interactions energy: -147.537 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.461 local terms energy: -80.127769 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -204.489953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.558874 (E_RNA) where: Base-Base interactions energy: -134.150 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.748 local terms energy: -69.660782 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -199.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.417235 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.076 local terms energy: -78.180006 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -145.098103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.263153 (E_RNA) where: Base-Base interactions energy: -87.179 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.394 local terms energy: -66.728601 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -125.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.847797 (E_RNA) where: Base-Base interactions energy: -73.788 where: short stacking energy: -30.846 Base-Backbone interact. energy: -0.576 local terms energy: -63.483723 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -135.295715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.897407 (E_RNA) where: Base-Base interactions energy: -84.299 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.134 local terms energy: -54.464566 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -218.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.076631 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.255 local terms energy: -72.961434 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -219.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234977 (E_RNA) where: Base-Base interactions energy: -146.452 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.946 local terms energy: -71.836988 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -203.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.042411 (E_RNA) where: Base-Base interactions energy: -138.710 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.672 local terms energy: -64.660678 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -204.460058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.460058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.861285 (E_RNA) where: Base-Base interactions energy: -134.906 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.118 local terms energy: -69.885559 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -191.067721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.613016 (E_RNA) where: Base-Base interactions energy: -122.731 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.726 local terms energy: -68.156428 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -151.956219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.956219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201452 (E_RNA) where: Base-Base interactions energy: -92.694 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.295 local terms energy: -66.714626 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -137.769855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.769855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.058106 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -40.878 Base-Backbone interact. energy: 0.325 local terms energy: -58.887095 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -1.107 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -136.042163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.042163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.524705 (E_RNA) where: Base-Base interactions energy: -83.485 where: short stacking energy: -38.165 Base-Backbone interact. energy: -0.233 local terms energy: -59.003357 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 5.483 (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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -215.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068391 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -50.589 Base-Backbone interact. energy: 1.178 local terms energy: -77.939804 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -210.127957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.127957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.490329 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -57.859 Base-Backbone interact. energy: 1.496 local terms energy: -73.207741 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -200.851111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.851111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.608187 (E_RNA) where: Base-Base interactions energy: -129.296 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.677 local terms energy: -71.634535 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -206.459865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973093 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.087 local terms energy: -68.515486 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -206.183148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.183148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.292976 (E_RNA) where: Base-Base interactions energy: -133.163 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.506 local terms energy: -72.624362 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -136.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.263530 (E_RNA) where: Base-Base interactions energy: -88.073 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.345 local terms energy: -53.045025 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -152.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.554686 (E_RNA) where: Base-Base interactions energy: -92.436 where: short stacking energy: -41.275 Base-Backbone interact. energy: 0.903 local terms energy: -62.021734 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -131.429920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.429920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.625080 (E_RNA) where: Base-Base interactions energy: -86.232 where: short stacking energy: -35.794 Base-Backbone interact. energy: 3.227 local terms energy: -54.620096 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -218.965227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.965227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512188 (E_RNA) where: Base-Base interactions energy: -140.379 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.715 local terms energy: -78.541159 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -211.707726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.146403 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -50.123 Base-Backbone interact. energy: -0.374 local terms energy: -76.909132 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -208.235268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372361 (E_RNA) where: Base-Base interactions energy: -128.314 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.116 local terms energy: -81.522579 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -206.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.080160 (E_RNA) where: Base-Base interactions energy: -140.614 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.414 local terms energy: -66.052613 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -13.062 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: 5 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -204.827803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.827803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.945441 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -55.753 Base-Backbone interact. energy: -0.084 local terms energy: -70.435279 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -154.203058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.203058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.269269 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.142 local terms energy: -54.210048 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -125.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.275422 (E_RNA) where: Base-Base interactions energy: -75.866 where: short stacking energy: -37.837 Base-Backbone interact. energy: -0.389 local terms energy: -57.019901 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 7.815 (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: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -109.525524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.525524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.882599 (E_RNA) where: Base-Base interactions energy: -74.999 where: short stacking energy: -21.864 Base-Backbone interact. energy: 1.023 local terms energy: -43.980755 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1571058 moves confirmed later: 1731480 all moves confirmed: 3302538 percent of confirmed moves: 4.128172 current total energy: -195.697033 recalc. total energy: -195.697033 replica 8 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1570252 moves confirmed later: 1730690 all moves confirmed: 3300942 percent of confirmed moves: 4.126177 current total energy: -181.524146 recalc. total energy: -181.524146 replica 3 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1622671 moves confirmed later: 1799022 all moves confirmed: 3421693 percent of confirmed moves: 4.277116 current total energy: -169.409203 recalc. total energy: -169.409203 replica 1 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1762547 moves confirmed later: 1951246 all moves confirmed: 3713793 percent of confirmed moves: 4.642241 current total energy: -162.279999 recalc. total energy: -162.279999 replica 5 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1600347 moves confirmed later: 1785262 all moves confirmed: 3385609 percent of confirmed moves: 4.232011 current total energy: -164.103715 recalc. total energy: -164.103715 replica 4 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1830395 moves confirmed later: 2029724 all moves confirmed: 3860119 percent of confirmed moves: 4.825149 current total energy: -122.426728 recalc. total energy: -122.426728 replica 7 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1841502 moves confirmed later: 2053196 all moves confirmed: 3894698 percent of confirmed moves: 4.868373 current total energy: -72.797378 recalc. total energy: -72.797378 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1764387 moves confirmed later: 1975742 all moves confirmed: 3740129 percent of confirmed moves: 4.675161 current total energy: -100.590003 recalc. total energy: -100.590003 out arg RESULTS//1/Two-chained_RNA-38bd3786_01 Time of doing 800000 iterations: 247.571 seconds