SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 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/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP1-997354cc/inputs/seq.fa: 2 curr_seq: _CUAGUAUUCGCAUAGACCCUA_ curr_seq: _GAUCAUAAAGCGUAUCUGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUAGUAUUCGCAUAGACCCUA chainId: B, chainSeq: GAUCAUAAAGCGUAUCUGGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........((.(((..._ chain: 2: _..)))..)).((..))........_ nucl1: 14, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 1, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 1, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 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: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 151.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167301 (E_RNA) where: Base-Base interactions energy: -7.303 where: short stacking energy: -7.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 257.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.197006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.197006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090594 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.735 local terms energy: -119.265015 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -275.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.704119 (E_RNA) where: Base-Base interactions energy: -165.524 where: short stacking energy: -83.817 Base-Backbone interact. energy: 0.034 local terms energy: -117.578605 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -207.780478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.865771 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -73.857 Base-Backbone interact. energy: -1.015 local terms energy: -117.870575 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -191.494056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.494056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980841 (E_RNA) where: Base-Base interactions energy: -99.522 where: short stacking energy: -51.426 Base-Backbone interact. energy: 0.139 local terms energy: -102.597822 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -185.682179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.682179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.510660 (E_RNA) where: Base-Base interactions energy: -91.971 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.367 local terms energy: -101.719425 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -168.472270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.472270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.685093 (E_RNA) where: Base-Base interactions energy: -80.604 where: short stacking energy: -44.588 Base-Backbone interact. energy: -1.395 local terms energy: -97.686651 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -188.703080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.703080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.547176 (E_RNA) where: Base-Base interactions energy: -99.679 where: short stacking energy: -51.794 Base-Backbone interact. energy: 3.493 local terms energy: -104.460300 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -192.701478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.701478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413604 (E_RNA) where: Base-Base interactions energy: -105.432 where: short stacking energy: -61.319 Base-Backbone interact. energy: -1.143 local terms energy: -94.838658 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -136.815165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.815165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.877929 (E_RNA) where: Base-Base interactions energy: -66.112 where: short stacking energy: -37.263 Base-Backbone interact. energy: 0.162 local terms energy: -86.927922 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -133.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.576614 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -32.532 Base-Backbone interact. energy: 1.177 local terms energy: -79.875499 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: 4.883 Dist. restrs. and SS energy: 9.193 (S_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: 3 Temperature: 0.900000 Total energy: -283.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.494340 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.976 local terms energy: -132.973607 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 6.547 (S_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: 3 Temperature: 0.950000 Total energy: -289.942938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.942938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761736 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.275 local terms energy: -121.932087 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 7.819 (S_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: 3 Temperature: 1.000000 Total energy: -216.935879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.935879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489423 (E_RNA) where: Base-Base interactions energy: -103.664 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.931 local terms energy: -120.893718 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 8.554 (S_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: 1.050000 Total energy: -226.265599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.265599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319243 (E_RNA) where: Base-Base interactions energy: -123.836 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.253 local terms energy: -109.230292 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -194.147092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.147092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.861150 (E_RNA) where: Base-Base interactions energy: -98.757 where: short stacking energy: -54.875 Base-Backbone interact. energy: 1.765 local terms energy: -102.868783 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -242.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.676041 (E_RNA) where: Base-Base interactions energy: -145.322 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.279 local terms energy: -101.075336 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -199.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.720444 (E_RNA) where: Base-Base interactions energy: -102.233 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.137 local terms energy: -108.350588 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -212.085231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.085231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263344 (E_RNA) where: Base-Base interactions energy: -121.353 where: short stacking energy: -56.937 Base-Backbone interact. energy: -0.598 local terms energy: -101.406793 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -136.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.406289 (E_RNA) where: Base-Base interactions energy: -57.058 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.233 local terms energy: -90.116078 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -143.171135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.171135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.386075 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.941 local terms energy: -84.945770 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -291.701531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383701 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -91.442 Base-Backbone interact. energy: 2.500 local terms energy: -138.606555 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 20.682 (S_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: 4 Temperature: 0.950000 Total energy: -269.318915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.702997 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -88.408 Base-Backbone interact. energy: 0.276 local terms energy: -120.763159 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 5.384 (S_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: 4 Temperature: 1.000000 Total energy: -268.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.557803 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.172 local terms energy: -124.481273 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -219.957969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.957969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.700960 (E_RNA) where: Base-Base interactions energy: -121.305 where: short stacking energy: -84.194 Base-Backbone interact. energy: 2.428 local terms energy: -116.823750 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 15.743 (S_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: 4 Temperature: 1.100000 Total energy: -272.423370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.423370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.353107 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.277 local terms energy: -107.166333 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 9.930 (S_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: 4 Temperature: 1.150000 Total energy: -193.209847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.209847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.956884 (E_RNA) where: Base-Base interactions energy: -91.420 where: short stacking energy: -58.226 Base-Backbone interact. energy: 0.822 local terms energy: -109.358833 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -260.463670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.463670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.900283 (E_RNA) where: Base-Base interactions energy: -160.337 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.711 local terms energy: -111.852214 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 12.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -199.171476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.171476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.235480 (E_RNA) where: Base-Base interactions energy: -118.517 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.455 local terms energy: -95.263636 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 15.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -143.008101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.008101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.206038 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -40.186 Base-Backbone interact. energy: -1.192 local terms energy: -90.193215 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -180.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.388503 (E_RNA) where: Base-Base interactions energy: -103.921 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.373 local terms energy: -80.381879 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -310.740146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.740146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.303195 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.346 local terms energy: -128.562626 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 14.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -259.043103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.043103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.026548 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.577 local terms energy: -123.960464 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 5.983 (S_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: 5 Temperature: 1.000000 Total energy: -257.084694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.084694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.571522 (E_RNA) where: Base-Base interactions energy: -159.719 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.029 local terms energy: -105.824171 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 8.487 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -297.132763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.132763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.223104 (E_RNA) where: Base-Base interactions energy: -180.492 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.312 local terms energy: -127.419020 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -259.923128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.923128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.947779 (E_RNA) where: Base-Base interactions energy: -157.819 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.088 local terms energy: -109.041094 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -256.436930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.043412 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -69.345 Base-Backbone interact. energy: -1.058 local terms energy: -108.993746 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -181.380732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.380732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.493384 (E_RNA) where: Base-Base interactions energy: -89.778 where: short stacking energy: -59.796 Base-Backbone interact. energy: -0.740 local terms energy: -100.975414 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -182.943437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.943437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.527275 (E_RNA) where: Base-Base interactions energy: -96.561 where: short stacking energy: -46.258 Base-Backbone interact. energy: -1.078 local terms energy: -95.887492 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -164.463238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.463238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.358589 (E_RNA) where: Base-Base interactions energy: -77.372 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.203 local terms energy: -99.783857 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -157.842774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.842774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.123626 (E_RNA) where: Base-Base interactions energy: -73.267 where: short stacking energy: -48.142 Base-Backbone interact. energy: 0.654 local terms energy: -95.510662 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -328.780820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.780820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.587924 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.886 local terms energy: -128.324894 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -273.987051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.064049 (E_RNA) where: Base-Base interactions energy: -166.771 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.276 local terms energy: -113.017300 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -269.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.420761 (E_RNA) where: Base-Base interactions energy: -157.897 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.774 local terms energy: -117.749456 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -310.239120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.239120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.465751 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -78.742 Base-Backbone interact. energy: 1.474 local terms energy: -129.272399 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -273.716869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.523025 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -68.385 Base-Backbone interact. energy: 0.595 local terms energy: -120.404969 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -243.488663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.488663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.095071 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.199 local terms energy: -109.306170 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -164.704404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.704404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.602896 (E_RNA) where: Base-Base interactions energy: -95.034 where: short stacking energy: -49.556 Base-Backbone interact. energy: -2.191 local terms energy: -80.377401 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 12.898 (S_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: 6 Temperature: 1.250000 Total energy: -174.860506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.860506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.337953 (E_RNA) where: Base-Base interactions energy: -102.532 where: short stacking energy: -53.597 Base-Backbone interact. energy: 0.569 local terms energy: -79.995779 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -185.981426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.981426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.789325 (E_RNA) where: Base-Base interactions energy: -106.420 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.575 local terms energy: -90.588207 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -147.192798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.192798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.132868 (E_RNA) where: Base-Base interactions energy: -84.449 where: short stacking energy: -51.591 Base-Backbone interact. energy: 2.295 local terms energy: -77.978903 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -332.878640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.878640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902323 (E_RNA) where: Base-Base interactions energy: -213.167 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.423 local terms energy: -132.312215 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -303.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.056284 (E_RNA) where: Base-Base interactions energy: -182.611 where: short stacking energy: -91.448 Base-Backbone interact. energy: -1.285 local terms energy: -127.160578 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -27.026 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -284.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.443270 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -90.182 Base-Backbone interact. energy: -2.512 local terms energy: -113.233397 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -300.770568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275612 (E_RNA) where: Base-Base interactions energy: -191.779 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.415 local terms energy: -120.081344 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 11.505 (S_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: 7 Temperature: 1.100000 Total energy: -283.690611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.690611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295296 (E_RNA) where: Base-Base interactions energy: -172.932 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.796 local terms energy: -124.566772 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 14.605 (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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -210.556983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.556983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214851 (E_RNA) where: Base-Base interactions energy: -105.532 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.373 local terms energy: -111.310308 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 6.658 (S_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: 7 Temperature: 1.200000 Total energy: -174.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.763272 (E_RNA) where: Base-Base interactions energy: -110.041 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.355 local terms energy: -77.367186 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -164.149121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.784234 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -38.113 Base-Backbone interact. energy: -1.060 local terms energy: -94.936481 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 13.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -156.318877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.318877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.345671 (E_RNA) where: Base-Base interactions energy: -85.454 where: short stacking energy: -55.332 Base-Backbone interact. energy: 0.210 local terms energy: -80.541859 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -149.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.738109 (E_RNA) where: Base-Base interactions energy: -81.585 where: short stacking energy: -33.609 Base-Backbone interact. energy: 0.348 local terms energy: -80.729477 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 12.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -356.965733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.965733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.348550 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.303 local terms energy: -139.066522 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 12.383 (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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -369.743696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.743696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.353343 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -117.362 Base-Backbone interact. energy: 0.117 local terms energy: -128.821209 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -325.107361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.107361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.064364 (E_RNA) where: Base-Base interactions energy: -202.392 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.449 local terms energy: -128.222980 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 5.957 (S_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: 8 Temperature: 1.050000 Total energy: -262.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.483573 (E_RNA) where: Base-Base interactions energy: -151.021 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.959 local terms energy: -117.905558 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -303.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509297 (E_RNA) where: Base-Base interactions energy: -194.244 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.806 local terms energy: -118.459248 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -221.441627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.441627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.388835 (E_RNA) where: Base-Base interactions energy: -123.694 where: short stacking energy: -75.526 Base-Backbone interact. energy: -0.268 local terms energy: -105.660163 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -193.791259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.791259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.724576 (E_RNA) where: Base-Base interactions energy: -114.687 where: short stacking energy: -63.002 Base-Backbone interact. energy: 0.802 local terms energy: -85.839501 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -6.061 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -155.199227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.199227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.917715 (E_RNA) where: Base-Base interactions energy: -84.964 where: short stacking energy: -40.674 Base-Backbone interact. energy: -1.287 local terms energy: -83.377126 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -153.227938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.227938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.688470 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.438 local terms energy: -83.268650 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 14.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -129.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.360240 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.707 local terms energy: -102.176872 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 13.756 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -341.036437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491156 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.286 local terms energy: -133.634452 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 14.455 (S_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: 9 Temperature: 0.950000 Total energy: -406.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.420654 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.612 local terms energy: -134.558319 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -323.724866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.724866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.073872 (E_RNA) where: Base-Base interactions energy: -198.271 where: short stacking energy: -104.598 Base-Backbone interact. energy: 0.529 local terms energy: -131.331345 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -320.790486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.790486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052226 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -92.986 Base-Backbone interact. energy: -1.210 local terms energy: -115.022884 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -243.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.100066 (E_RNA) where: Base-Base interactions energy: -156.652 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.697 local terms energy: -97.751418 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 11.447 (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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -169.007142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.007142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.036252 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.476 local terms energy: -84.734724 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 13.029 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -225.065651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.261034 (E_RNA) where: Base-Base interactions energy: -132.532 where: short stacking energy: -65.608 Base-Backbone interact. energy: 0.066 local terms energy: -96.794624 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -231.909449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496072 (E_RNA) where: Base-Base interactions energy: -137.821 where: short stacking energy: -59.908 Base-Backbone interact. energy: -0.732 local terms energy: -99.942889 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -131.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.853685 (E_RNA) where: Base-Base interactions energy: -70.818 where: short stacking energy: -28.811 Base-Backbone interact. energy: -1.033 local terms energy: -72.870897 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 7.968 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -153.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.854848 (E_RNA) where: Base-Base interactions energy: -78.422 where: short stacking energy: -50.331 Base-Backbone interact. energy: -1.557 local terms energy: -89.876080 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -416.621226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.455878 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -122.500 Base-Backbone interact. energy: -0.905 local terms energy: -132.716035 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -330.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.080721 (E_RNA) where: Base-Base interactions energy: -214.675 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.189 local terms energy: -126.217103 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 10.721 (S_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: 10 Temperature: 1.000000 Total energy: -351.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.441249 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.170 local terms energy: -123.447731 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -290.275718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.217493 (E_RNA) where: Base-Base interactions energy: -185.332 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.136 local terms energy: -112.750288 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -259.637467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671065 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.593 local terms energy: -126.675532 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 9.034 (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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -196.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.157825 (E_RNA) where: Base-Base interactions energy: -107.236 where: short stacking energy: -49.889 Base-Backbone interact. energy: -1.048 local terms energy: -104.873895 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 16.804 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -235.187587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.187587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.220713 (E_RNA) where: Base-Base interactions energy: -150.211 where: short stacking energy: -66.942 Base-Backbone interact. energy: 0.275 local terms energy: -100.644312 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -154.470210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.470210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.654867 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -32.240 Base-Backbone interact. energy: 1.538 local terms energy: -94.803384 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -151.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.846967 (E_RNA) where: Base-Base interactions energy: -89.681 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.533 local terms energy: -72.632704 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -142.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.167522 (E_RNA) where: Base-Base interactions energy: -64.447 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.540 local terms energy: -89.180602 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -420.909741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.909741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.862855 (E_RNA) where: Base-Base interactions energy: -291.976 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.441 local terms energy: -138.446096 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -375.295133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.295133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.396902 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.393 local terms energy: -135.103140 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -390.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.749929 (E_RNA) where: Base-Base interactions energy: -273.783 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.354 local terms energy: -134.613561 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 17.833 (S_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: 11 Temperature: 1.050000 Total energy: -301.496230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957217 (E_RNA) where: Base-Base interactions energy: -196.705 where: short stacking energy: -81.269 Base-Backbone interact. energy: 0.427 local terms energy: -110.679231 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 5.461 (S_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: 11 Temperature: 1.100000 Total energy: -259.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.208317 (E_RNA) where: Base-Base interactions energy: -155.930 where: short stacking energy: -83.442 Base-Backbone interact. energy: 0.704 local terms energy: -109.982336 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -206.342599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.074956 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -64.640 Base-Backbone interact. energy: -0.877 local terms energy: -102.580756 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -186.804251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.804251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.436098 (E_RNA) where: Base-Base interactions energy: -102.306 where: short stacking energy: -49.525 Base-Backbone interact. energy: 2.048 local terms energy: -95.178198 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -173.402834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.402834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.534778 (E_RNA) where: Base-Base interactions energy: -81.528 where: short stacking energy: -46.221 Base-Backbone interact. energy: 0.617 local terms energy: -100.131060 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -157.111216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.111216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.329335 (E_RNA) where: Base-Base interactions energy: -73.091 where: short stacking energy: -43.939 Base-Backbone interact. energy: -2.868 local terms energy: -94.015097 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -130.324785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.324785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.861716 (E_RNA) where: Base-Base interactions energy: -57.567 where: short stacking energy: -44.335 Base-Backbone interact. energy: 0.340 local terms energy: -82.634978 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -412.218536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.218536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.766650 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -101.740 Base-Backbone interact. energy: -1.057 local terms energy: -121.985287 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -378.416462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879271 (E_RNA) where: Base-Base interactions energy: -246.530 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.552 local terms energy: -138.222594 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -382.435203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419360 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -104.694 Base-Backbone interact. energy: 4.526 local terms energy: -134.719683 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 14.984 (S_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: 12 Temperature: 1.050000 Total energy: -321.721566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.721566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.314502 (E_RNA) where: Base-Base interactions energy: -193.165 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.438 local terms energy: -137.711604 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 9.593 (S_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: 12 Temperature: 1.100000 Total energy: -251.856663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.856663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.889193 (E_RNA) where: Base-Base interactions energy: -155.878 where: short stacking energy: -66.248 Base-Backbone interact. energy: -1.252 local terms energy: -99.759580 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -237.719367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564604 (E_RNA) where: Base-Base interactions energy: -145.503 where: short stacking energy: -74.667 Base-Backbone interact. energy: -2.481 local terms energy: -97.087693 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 6.845 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -191.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430847 (E_RNA) where: Base-Base interactions energy: -107.812 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.679 local terms energy: -97.940150 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 15.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -166.476843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.476843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.647055 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -45.622 Base-Backbone interact. energy: -0.974 local terms energy: -79.422498 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -1.044 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: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -168.981433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.981433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.600183 (E_RNA) where: Base-Base interactions energy: -84.779 where: short stacking energy: -54.879 Base-Backbone interact. energy: -2.074 local terms energy: -91.746462 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -136.063908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.063908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.961422 (E_RNA) where: Base-Base interactions energy: -63.545 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.679 local terms energy: -83.737571 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 11.898 (S_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: 13 Temperature: 0.900000 Total energy: -413.849769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.849769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.116732 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -113.365 Base-Backbone interact. energy: -1.302 local terms energy: -131.740724 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -394.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.366446 (E_RNA) where: Base-Base interactions energy: -286.747 where: short stacking energy: -122.153 Base-Backbone interact. energy: 2.933 local terms energy: -126.552924 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -371.230404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.230404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.120807 (E_RNA) where: Base-Base interactions energy: -244.221 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.240 local terms energy: -136.660296 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 9.890 (S_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: 13 Temperature: 1.050000 Total energy: -289.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.012365 (E_RNA) where: Base-Base interactions energy: -185.150 where: short stacking energy: -79.539 Base-Backbone interact. energy: 1.337 local terms energy: -111.199095 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -248.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.434110 (E_RNA) where: Base-Base interactions energy: -137.777 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.694 local terms energy: -114.963044 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -21.011 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -205.174012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690032 (E_RNA) where: Base-Base interactions energy: -102.487 where: short stacking energy: -48.228 Base-Backbone interact. energy: -1.279 local terms energy: -108.924550 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -214.223327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.021809 (E_RNA) where: Base-Base interactions energy: -123.285 where: short stacking energy: -52.044 Base-Backbone interact. energy: -0.958 local terms energy: -97.884256 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -206.743399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.743399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945040 (E_RNA) where: Base-Base interactions energy: -116.747 where: short stacking energy: -63.829 Base-Backbone interact. energy: 1.217 local terms energy: -94.414583 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -148.291467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.291467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.156361 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -56.833 Base-Backbone interact. energy: 1.413 local terms energy: -93.313877 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -126.997380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.997380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.540012 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -23.438 Base-Backbone interact. energy: -0.642 local terms energy: -79.129611 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 14.543 (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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.595596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.207990 (E_RNA) where: Base-Base interactions energy: -276.528 where: short stacking energy: -119.317 Base-Backbone interact. energy: 2.373 local terms energy: -135.053160 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 13.612 (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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -411.509780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.509780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.442060 (E_RNA) where: Base-Base interactions energy: -294.266 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.912 local terms energy: -126.264705 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 9.932 (S_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: 14 Temperature: 1.000000 Total energy: -385.459617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.615329 (E_RNA) where: Base-Base interactions energy: -262.704 where: short stacking energy: -105.620 Base-Backbone interact. energy: -1.534 local terms energy: -131.167852 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -304.256820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.256820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463602 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.763 local terms energy: -120.578943 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -266.077535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.077535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.181325 (E_RNA) where: Base-Base interactions energy: -154.130 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.490 local terms energy: -118.561213 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 7.104 (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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -230.242579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.242579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.474413 (E_RNA) where: Base-Base interactions energy: -138.373 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.512 local terms energy: -104.613628 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -231.744431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.744431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.609012 (E_RNA) where: Base-Base interactions energy: -143.396 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.467 local terms energy: -98.073065 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -182.585794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.585794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801252 (E_RNA) where: Base-Base interactions energy: -96.054 where: short stacking energy: -46.372 Base-Backbone interact. energy: 2.994 local terms energy: -98.741741 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -142.381340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.381340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.657066 (E_RNA) where: Base-Base interactions energy: -74.256 where: short stacking energy: -46.513 Base-Backbone interact. energy: -0.019 local terms energy: -83.139294 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -135.299397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.299397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.533264 (E_RNA) where: Base-Base interactions energy: -60.871 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.550 local terms energy: -91.112241 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.878129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.898995 (E_RNA) where: Base-Base interactions energy: -283.353 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.556 local terms energy: -123.989513 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 11.021 (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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -400.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.188174 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -118.553 Base-Backbone interact. energy: -1.621 local terms energy: -145.621400 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -371.788779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.788779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788836 (E_RNA) where: Base-Base interactions energy: -263.358 where: short stacking energy: -111.901 Base-Backbone interact. energy: -1.254 local terms energy: -118.177222 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -323.296750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.464727 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -101.331 Base-Backbone interact. energy: -0.772 local terms energy: -119.017607 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -19.175 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -243.168526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.983841 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -75.932 Base-Backbone interact. energy: 1.043 local terms energy: -107.961024 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -233.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.187172 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.806 local terms energy: -93.086294 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -238.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.476629 (E_RNA) where: Base-Base interactions energy: -155.205 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.590 local terms energy: -89.681113 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -134.839956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.839956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.598579 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -38.170 Base-Backbone interact. energy: 1.261 local terms energy: -82.950677 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 13.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -154.759286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.759286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.428666 (E_RNA) where: Base-Base interactions energy: -75.121 where: short stacking energy: -42.146 Base-Backbone interact. energy: 1.099 local terms energy: -89.407106 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -161.263576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238168 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.063 local terms energy: -93.455477 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 4.975 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -420.928561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.928561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.856123 (E_RNA) where: Base-Base interactions energy: -296.803 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.093 local terms energy: -139.959893 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 15.928 (S_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: 16 Temperature: 0.950000 Total energy: -384.011242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.947677 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -110.538 Base-Backbone interact. energy: -2.621 local terms energy: -133.454587 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -368.465598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211946 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.569 local terms energy: -127.475932 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -312.470333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.470333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.732196 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.632 local terms energy: -123.642027 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 3.262 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -248.446725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.040301 (E_RNA) where: Base-Base interactions energy: -146.148 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.515 local terms energy: -110.377193 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -246.798079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.798079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130491 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -74.111 Base-Backbone interact. energy: 0.758 local terms energy: -116.480031 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -235.326522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.326522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231094 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.608 local terms energy: -106.725548 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -160.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.406430 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.672 local terms energy: -82.821276 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: 4.156 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -147.213016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.213016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.709147 (E_RNA) where: Base-Base interactions energy: -71.842 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.543 local terms energy: -90.324580 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -140.480584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.330085 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.164 local terms energy: -93.358800 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 11.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -415.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040209 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.453 local terms energy: -133.353374 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 15.624 (S_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: 17 Temperature: 0.950000 Total energy: -375.141346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.141346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.763256 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -109.148 Base-Backbone interact. energy: -1.163 local terms energy: -139.959561 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 8.622 (S_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: 17 Temperature: 1.000000 Total energy: -376.414835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.414835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474989 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.667 local terms energy: -128.092223 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 9.060 (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: 17 Temperature: 1.050000 Total energy: -321.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.496689 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -92.048 Base-Backbone interact. energy: 1.758 local terms energy: -126.121749 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -273.473978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.473978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380472 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -74.436 Base-Backbone interact. energy: -1.291 local terms energy: -112.512483 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 8.906 (S_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: 17 Temperature: 1.150000 Total energy: -251.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.500481 (E_RNA) where: Base-Base interactions energy: -142.969 where: short stacking energy: -83.392 Base-Backbone interact. energy: 0.123 local terms energy: -112.653976 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -18.951 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -205.782654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.063666 (E_RNA) where: Base-Base interactions energy: -115.930 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.661 local terms energy: -100.761670 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -158.150595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.438381 (E_RNA) where: Base-Base interactions energy: -78.265 where: short stacking energy: -40.869 Base-Backbone interact. energy: -0.364 local terms energy: -89.810107 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -141.405508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.405508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.522621 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -43.746 Base-Backbone interact. energy: -1.501 local terms energy: -77.391427 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -146.669274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.669274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.207967 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -34.731 Base-Backbone interact. energy: -1.744 local terms energy: -76.785307 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -423.237950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.237950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014436 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.248 local terms energy: -141.401853 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 14.776 (S_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: 18 Temperature: 0.950000 Total energy: -390.676993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.676993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.395425 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -109.961 Base-Backbone interact. energy: 0.306 local terms energy: -141.378009 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 9.718 (S_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: 18 Temperature: 1.000000 Total energy: -344.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.509132 (E_RNA) where: Base-Base interactions energy: -227.604 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.315 local terms energy: -120.590445 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 4.081 (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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -390.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108430 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.946 local terms energy: -134.663364 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 8.483 (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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -295.285995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.285995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.825002 (E_RNA) where: Base-Base interactions energy: -180.977 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.223 local terms energy: -119.624753 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -256.279973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.279973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.236336 (E_RNA) where: Base-Base interactions energy: -158.469 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.316 local terms energy: -109.450914 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 11.956 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -221.382275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.382275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748856 (E_RNA) where: Base-Base interactions energy: -127.058 where: short stacking energy: -66.757 Base-Backbone interact. energy: -1.206 local terms energy: -100.485206 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 7.367 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -140.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.036699 (E_RNA) where: Base-Base interactions energy: -64.022 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.483 local terms energy: -88.709638 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -146.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.982459 (E_RNA) where: Base-Base interactions energy: -69.801 where: short stacking energy: -50.271 Base-Backbone interact. energy: 1.188 local terms energy: -85.369797 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -146.772005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.772005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.024892 (E_RNA) where: Base-Base interactions energy: -75.569 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.734 local terms energy: -78.721618 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -420.659624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.659624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.917544 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.734 local terms energy: -145.205956 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -395.483868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.483868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.372896 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -116.081 Base-Backbone interact. energy: 0.437 local terms energy: -138.411131 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -354.989251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.989251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.331772 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -110.338 Base-Backbone interact. energy: -1.164 local terms energy: -124.079803 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -31.735 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -379.802198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.964571 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.975 local terms energy: -115.670570 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -291.763135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.763135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.032000 (E_RNA) where: Base-Base interactions energy: -182.548 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.439 local terms energy: -116.367794 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -233.953937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.953937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139264 (E_RNA) where: Base-Base interactions energy: -127.526 where: short stacking energy: -68.329 Base-Backbone interact. energy: 0.496 local terms energy: -112.108807 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -266.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619233 (E_RNA) where: Base-Base interactions energy: -175.962 where: short stacking energy: -76.455 Base-Backbone interact. energy: -0.251 local terms energy: -101.406233 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 10.967 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -195.098203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.098203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.704446 (E_RNA) where: Base-Base interactions energy: -106.738 where: short stacking energy: -51.548 Base-Backbone interact. energy: -0.918 local terms energy: -96.048379 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -149.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.270189 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -35.253 Base-Backbone interact. energy: 0.695 local terms energy: -82.747560 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -2.974 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -158.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.796949 (E_RNA) where: Base-Base interactions energy: -76.887 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.557 local terms energy: -94.419872 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -423.431091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.431091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.991665 (E_RNA) where: Base-Base interactions energy: -300.952 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.835 local terms energy: -138.790195 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -403.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.143241 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -105.296 Base-Backbone interact. energy: -1.704 local terms energy: -139.832819 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -374.025892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.558677 (E_RNA) where: Base-Base interactions energy: -244.773 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.544 local terms energy: -140.241548 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -342.062481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.062481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037399 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.003 local terms energy: -126.058537 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 5.975 (S_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: 20 Temperature: 1.100000 Total energy: -285.981893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.899412 (E_RNA) where: Base-Base interactions energy: -173.062 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.865 local terms energy: -118.971528 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -260.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723483 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -96.360 Base-Backbone interact. energy: 0.588 local terms energy: -125.592796 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 3.535 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -274.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.377464 (E_RNA) where: Base-Base interactions energy: -169.331 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.876 local terms energy: -116.169816 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -261.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.428585 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -69.223 Base-Backbone interact. energy: -0.467 local terms energy: -110.653380 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -190.511225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.557827 (E_RNA) where: Base-Base interactions energy: -114.020 where: short stacking energy: -63.430 Base-Backbone interact. energy: 1.909 local terms energy: -84.989110 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -146.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.440072 (E_RNA) where: Base-Base interactions energy: -61.638 where: short stacking energy: -39.836 Base-Backbone interact. energy: -1.182 local terms energy: -92.684513 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -410.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.690863 (E_RNA) where: Base-Base interactions energy: -280.197 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.279 local terms energy: -146.214756 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 16.519 (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: 21 Temperature: 0.950000 Total energy: -400.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.512743 (E_RNA) where: Base-Base interactions energy: -273.839 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.267 local terms energy: -133.406387 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 7.282 (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: 21 Temperature: 1.000000 Total energy: -370.612110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332787 (E_RNA) where: Base-Base interactions energy: -252.551 where: short stacking energy: -96.702 Base-Backbone interact. energy: -2.345 local terms energy: -122.436400 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -284.556244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.556244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863778 (E_RNA) where: Base-Base interactions energy: -172.763 where: short stacking energy: -95.567 Base-Backbone interact. energy: -1.102 local terms energy: -117.711548 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -275.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860809 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.476 local terms energy: -120.030608 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -299.695419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.771691 (E_RNA) where: Base-Base interactions energy: -198.206 where: short stacking energy: -86.559 Base-Backbone interact. energy: 1.263 local terms energy: -111.828223 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -251.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662691 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.695 local terms energy: -120.396754 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -246.410210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.410210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.622532 (E_RNA) where: Base-Base interactions energy: -149.051 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.527 local terms energy: -106.044640 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -178.825102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.825102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.462475 (E_RNA) where: Base-Base interactions energy: -86.296 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.908 local terms energy: -98.258527 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -172.562551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.562551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.887009 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -60.502 Base-Backbone interact. energy: -1.401 local terms energy: -82.145047 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 14.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -412.177202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.177202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.077313 (E_RNA) where: Base-Base interactions energy: -293.556 where: short stacking energy: -128.976 Base-Backbone interact. energy: 0.279 local terms energy: -137.582077 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 17.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -392.412487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.412487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.832990 (E_RNA) where: Base-Base interactions energy: -271.466 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.750 local terms energy: -128.617448 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -355.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.507617 (E_RNA) where: Base-Base interactions energy: -236.072 where: short stacking energy: -106.237 Base-Backbone interact. energy: -1.127 local terms energy: -125.307659 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -308.271966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.271966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.078774 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -110.724 Base-Backbone interact. energy: 0.847 local terms energy: -125.837463 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -298.431282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.431282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.035724 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.127 local terms energy: -111.832682 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 3.604 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -282.960934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.960934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.048369 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.563 local terms energy: -110.421364 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -268.314001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.314001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.213231 (E_RNA) where: Base-Base interactions energy: -165.126 where: short stacking energy: -94.738 Base-Backbone interact. energy: 0.088 local terms energy: -111.175190 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -198.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.803701 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -73.052 Base-Backbone interact. energy: -2.266 local terms energy: -88.046525 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -146.820563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.820563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.516498 (E_RNA) where: Base-Base interactions energy: -74.026 where: short stacking energy: -44.878 Base-Backbone interact. energy: 0.759 local terms energy: -86.249577 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -137.901598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.901598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.376324 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -46.846 Base-Backbone interact. energy: 0.208 local terms energy: -96.305451 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -417.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.811744 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.803 local terms energy: -141.528695 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -396.329149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.329149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.442854 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.493 local terms energy: -138.068195 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -357.193378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804696 (E_RNA) where: Base-Base interactions energy: -241.243 where: short stacking energy: -106.275 Base-Backbone interact. energy: 1.555 local terms energy: -124.116815 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -294.606943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.606943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.830033 (E_RNA) where: Base-Base interactions energy: -184.738 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.966 local terms energy: -121.125804 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -288.593693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.593693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.363443 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -93.538 Base-Backbone interact. energy: -1.357 local terms energy: -116.462490 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -284.755302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.755302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.543705 (E_RNA) where: Base-Base interactions energy: -186.025 where: short stacking energy: -76.206 Base-Backbone interact. energy: -0.258 local terms energy: -106.260747 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -242.205348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.205348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.700763 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -77.181 Base-Backbone interact. energy: -1.899 local terms energy: -107.234973 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -212.136918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.136918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.126962 (E_RNA) where: Base-Base interactions energy: -115.211 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.902 local terms energy: -106.014172 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -167.703158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.703158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.928333 (E_RNA) where: Base-Base interactions energy: -90.681 where: short stacking energy: -38.573 Base-Backbone interact. energy: 0.453 local terms energy: -84.700056 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -4.452 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -172.673341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.307646 (E_RNA) where: Base-Base interactions energy: -100.023 where: short stacking energy: -49.287 Base-Backbone interact. energy: -0.520 local terms energy: -79.765382 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -403.784304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.784304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.766294 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.748 local terms energy: -142.514687 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 5.982 (S_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: 24 Temperature: 0.950000 Total energy: -402.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.357759 (E_RNA) where: Base-Base interactions energy: -296.615 where: short stacking energy: -127.286 Base-Backbone interact. energy: 1.427 local terms energy: -124.880254 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -374.349502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.349502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.907520 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.866 local terms energy: -129.947609 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -299.918736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.918736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.326612 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.520 local terms energy: -127.043362 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 7.408 (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: 24 Temperature: 1.100000 Total energy: -276.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090022 (E_RNA) where: Base-Base interactions energy: -173.549 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.584 local terms energy: -117.468823 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -290.036954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.175015 (E_RNA) where: Base-Base interactions energy: -180.728 where: short stacking energy: -100.646 Base-Backbone interact. energy: 1.023 local terms energy: -120.469472 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -207.853648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.853648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.995552 (E_RNA) where: Base-Base interactions energy: -120.827 where: short stacking energy: -74.970 Base-Backbone interact. energy: 1.500 local terms energy: -100.668817 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 12.142 (S_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: 24 Temperature: 1.250000 Total energy: -224.052185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957005 (E_RNA) where: Base-Base interactions energy: -145.427 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.136 local terms energy: -87.393604 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -159.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.720158 (E_RNA) where: Base-Base interactions energy: -80.928 where: short stacking energy: -31.666 Base-Backbone interact. energy: -2.082 local terms energy: -83.710089 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 6.335 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -141.699333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.699333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.224432 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.485 local terms energy: -92.947416 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -405.384606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.384606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473392 (E_RNA) where: Base-Base interactions energy: -266.791 where: short stacking energy: -106.395 Base-Backbone interact. energy: -0.747 local terms energy: -146.935718 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -411.127165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.127165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.182958 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -127.097 Base-Backbone interact. energy: 2.156 local terms energy: -132.712780 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -374.692231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867683 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -116.771 Base-Backbone interact. energy: 2.205 local terms energy: -125.599171 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -312.217806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.217806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.834492 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -102.385 Base-Backbone interact. energy: 0.980 local terms energy: -130.104420 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -330.324757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.534504 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -113.342 Base-Backbone interact. energy: 0.096 local terms energy: -135.934892 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 9.210 (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: 25 Temperature: 1.150000 Total energy: -270.621402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.621402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.304841 (E_RNA) where: Base-Base interactions energy: -159.344 where: short stacking energy: -83.585 Base-Backbone interact. energy: -1.582 local terms energy: -118.378652 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -215.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.534083 (E_RNA) where: Base-Base interactions energy: -109.281 where: short stacking energy: -62.652 Base-Backbone interact. energy: -1.106 local terms energy: -110.146720 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -174.865020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991540 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.163 local terms energy: -79.199987 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -160.061184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.618784 (E_RNA) where: Base-Base interactions energy: -74.766 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.770 local terms energy: -98.543418 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -122.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.914583 (E_RNA) where: Base-Base interactions energy: -52.213 where: short stacking energy: -43.058 Base-Backbone interact. energy: 0.983 local terms energy: -80.901432 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -424.298289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.298289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.798326 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.334 local terms energy: -149.226434 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -387.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583288 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.834 local terms energy: -134.959521 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 8.800 (S_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: 26 Temperature: 1.000000 Total energy: -368.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381959 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.921 local terms energy: -137.775833 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 5.796 (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: 26 Temperature: 1.050000 Total energy: -314.268262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.314759 (E_RNA) where: Base-Base interactions energy: -193.358 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.725 local terms energy: -127.231800 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -296.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.941707 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.669 local terms energy: -103.802939 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -283.005319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.005319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.650975 (E_RNA) where: Base-Base interactions energy: -186.151 where: short stacking energy: -90.570 Base-Backbone interact. energy: 3.762 local terms energy: -107.261644 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -231.861003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.861003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.717917 (E_RNA) where: Base-Base interactions energy: -141.251 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.079 local terms energy: -97.388547 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -14.025 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -187.226631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.722318 (E_RNA) where: Base-Base interactions energy: -99.411 where: short stacking energy: -60.708 Base-Backbone interact. energy: 0.338 local terms energy: -91.649071 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -137.900630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.900630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535139 (E_RNA) where: Base-Base interactions energy: -60.256 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.978 local terms energy: -87.300902 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -133.581332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.581332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.598044 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.600 local terms energy: -82.766584 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -435.378010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.378010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689020 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -129.753 Base-Backbone interact. energy: 1.411 local terms energy: -141.272192 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 17.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -392.747262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.747262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.729498 (E_RNA) where: Base-Base interactions energy: -267.430 where: short stacking energy: -116.307 Base-Backbone interact. energy: -1.269 local terms energy: -132.031060 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 7.982 (S_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: 27 Temperature: 1.000000 Total energy: -372.875376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731215 (E_RNA) where: Base-Base interactions energy: -251.682 where: short stacking energy: -103.189 Base-Backbone interact. energy: -1.646 local terms energy: -127.402819 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 7.856 (S_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: 27 Temperature: 1.050000 Total energy: -336.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.683729 (E_RNA) where: Base-Base interactions energy: -207.235 where: short stacking energy: -95.014 Base-Backbone interact. energy: -3.289 local terms energy: -133.159843 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 6.710 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -298.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.394079 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -89.583 Base-Backbone interact. energy: -1.549 local terms energy: -120.561210 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -283.958758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.958758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.322669 (E_RNA) where: Base-Base interactions energy: -162.732 where: short stacking energy: -74.809 Base-Backbone interact. energy: 0.188 local terms energy: -126.778645 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -255.912322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364511 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -84.426 Base-Backbone interact. energy: 0.155 local terms energy: -98.266274 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -179.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.892383 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -48.186 Base-Backbone interact. energy: -0.470 local terms energy: -106.132020 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -198.896323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.896323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475689 (E_RNA) where: Base-Base interactions energy: -120.479 where: short stacking energy: -51.488 Base-Backbone interact. energy: 6.415 local terms energy: -89.412395 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -141.988415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.988415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.075487 (E_RNA) where: Base-Base interactions energy: -75.262 where: short stacking energy: -43.110 Base-Backbone interact. energy: 3.736 local terms energy: -80.549177 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -404.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.553642 (E_RNA) where: Base-Base interactions energy: -284.022 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.549 local terms energy: -130.981907 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 10.568 (S_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: 28 Temperature: 0.950000 Total energy: -409.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908330 (E_RNA) where: Base-Base interactions energy: -284.707 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.277 local terms energy: -142.923553 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 18.485 (S_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: 28 Temperature: 1.000000 Total energy: -344.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.470936 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -108.357 Base-Backbone interact. energy: 0.244 local terms energy: -124.116215 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -397.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.087814 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -112.124 Base-Backbone interact. energy: -1.103 local terms energy: -128.585726 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -313.354069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335819 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.229 local terms energy: -126.468351 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 5.982 (S_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: 28 Temperature: 1.150000 Total energy: -284.307854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713560 (E_RNA) where: Base-Base interactions energy: -177.090 where: short stacking energy: -96.025 Base-Backbone interact. energy: -1.337 local terms energy: -115.286157 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -279.652597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.652597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411684 (E_RNA) where: Base-Base interactions energy: -167.145 where: short stacking energy: -84.043 Base-Backbone interact. energy: -1.954 local terms energy: -115.312902 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -25.682 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -146.390861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.390861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.009558 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -50.382 Base-Backbone interact. energy: 0.437 local terms energy: -96.911327 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -198.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333944 (E_RNA) where: Base-Base interactions energy: -104.853 where: short stacking energy: -51.854 Base-Backbone interact. energy: 0.130 local terms energy: -101.610631 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -138.207068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.207068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.891467 (E_RNA) where: Base-Base interactions energy: -62.686 where: short stacking energy: -26.969 Base-Backbone interact. energy: 3.087 local terms energy: -88.322176 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 4.654 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -412.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.724004 (E_RNA) where: Base-Base interactions energy: -281.789 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.281 local terms energy: -138.653975 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -406.417718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.417718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.045268 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -120.506 Base-Backbone interact. energy: -1.433 local terms energy: -129.896865 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 18.628 (S_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: 29 Temperature: 1.000000 Total energy: -341.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.811958 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -103.955 Base-Backbone interact. energy: -1.642 local terms energy: -124.953918 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 3.389 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -372.329648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685354 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -97.931 Base-Backbone interact. energy: -1.538 local terms energy: -125.012330 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -320.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.614673 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -97.200 Base-Backbone interact. energy: 0.637 local terms energy: -128.141413 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -310.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.862973 (E_RNA) where: Base-Base interactions energy: -204.384 where: short stacking energy: -102.515 Base-Backbone interact. energy: -2.890 local terms energy: -111.588768 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -264.401768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.401768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.133155 (E_RNA) where: Base-Base interactions energy: -157.881 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.251 local terms energy: -118.001555 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -186.335580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.335580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.775409 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -67.248 Base-Backbone interact. energy: 1.486 local terms energy: -84.476214 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -194.240742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.961125 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -62.243 Base-Backbone interact. energy: -1.061 local terms energy: -95.395051 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -123.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794033 (E_RNA) where: Base-Base interactions energy: -53.591 where: short stacking energy: -32.907 Base-Backbone interact. energy: -1.192 local terms energy: -79.919216 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -425.884654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.884654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.302478 (E_RNA) where: Base-Base interactions energy: -306.269 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.191 local terms energy: -136.842631 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 17.418 (S_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: 30 Temperature: 0.950000 Total energy: -407.761407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.658388 (E_RNA) where: Base-Base interactions energy: -276.086 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.762 local terms energy: -137.811169 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -376.917689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.917689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.473265 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.698 local terms energy: -130.461176 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 9.556 (S_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: 30 Temperature: 1.050000 Total energy: -333.241185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.800984 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -97.610 Base-Backbone interact. energy: -0.407 local terms energy: -136.665909 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 5.560 (S_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: 30 Temperature: 1.100000 Total energy: -333.547357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.514788 (E_RNA) where: Base-Base interactions energy: -204.918 where: short stacking energy: -107.538 Base-Backbone interact. energy: -1.179 local terms energy: -136.645757 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 8.967 (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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -299.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122997 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -75.815 Base-Backbone interact. energy: 0.746 local terms energy: -121.937457 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 10.044 (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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -260.552882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115668 (E_RNA) where: Base-Base interactions energy: -167.662 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.272 local terms energy: -102.825870 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -171.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.208402 (E_RNA) where: Base-Base interactions energy: -91.704 where: short stacking energy: -54.884 Base-Backbone interact. energy: -1.400 local terms energy: -88.104397 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -156.783942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.783942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.409369 (E_RNA) where: Base-Base interactions energy: -80.501 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.639 local terms energy: -85.269500 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -149.198156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.198156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.781141 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -47.324 Base-Backbone interact. energy: -1.535 local terms energy: -87.583854 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 11.583 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -420.304134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.304134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.370570 (E_RNA) where: Base-Base interactions energy: -287.542 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.334 local terms energy: -149.494578 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 17.066 (S_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: 31 Temperature: 0.950000 Total energy: -371.251731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.647349 (E_RNA) where: Base-Base interactions energy: -253.289 where: short stacking energy: -104.431 Base-Backbone interact. energy: -1.787 local terms energy: -126.571641 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -394.544887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.457009 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.397 local terms energy: -133.211401 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -344.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.293121 (E_RNA) where: Base-Base interactions energy: -222.687 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.787 local terms energy: -124.818636 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -330.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670615 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.129 local terms energy: -113.060850 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -25.881 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -326.766163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.766163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233559 (E_RNA) where: Base-Base interactions energy: -218.497 where: short stacking energy: -98.164 Base-Backbone interact. energy: -1.270 local terms energy: -116.701666 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -249.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031090 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.168 local terms energy: -111.504619 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -211.513870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.513870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.319017 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.526 local terms energy: -82.651429 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 12.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -140.550676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.550676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.091027 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -39.626 Base-Backbone interact. energy: -1.441 local terms energy: -88.120335 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -111.963692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.963692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.796219 (E_RNA) where: Base-Base interactions energy: -49.683 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.601 local terms energy: -78.512432 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 16.833 (S_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: 32 Temperature: 0.900000 Total energy: -425.521185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.521185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.648913 (E_RNA) where: Base-Base interactions energy: -301.675 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.502 local terms energy: -138.472145 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 15.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -386.700782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.700782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.022358 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -111.962 Base-Backbone interact. energy: -1.171 local terms energy: -134.689897 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 10.322 (S_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: 32 Temperature: 1.000000 Total energy: -391.619553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.004899 (E_RNA) where: Base-Base interactions energy: -272.560 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.242 local terms energy: -130.202307 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 11.385 (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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -351.273138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111369 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -107.458 Base-Backbone interact. energy: -1.424 local terms energy: -127.870521 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -33.789 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -337.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355946 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -97.479 Base-Backbone interact. energy: 0.434 local terms energy: -129.182223 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -316.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793466 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -99.204 Base-Backbone interact. energy: -0.459 local terms energy: -120.911026 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -223.177514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.084483 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.347 local terms energy: -107.416607 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -198.118489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017164 (E_RNA) where: Base-Base interactions energy: -109.908 where: short stacking energy: -55.163 Base-Backbone interact. energy: -1.105 local terms energy: -98.421901 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -134.448548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.448548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.664745 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -35.222 Base-Backbone interact. energy: 0.163 local terms energy: -79.322407 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -144.359513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.359513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.834151 (E_RNA) where: Base-Base interactions energy: -60.248 where: short stacking energy: -35.072 Base-Backbone interact. energy: -0.439 local terms energy: -90.147848 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -426.149327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054042 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.124 local terms energy: -130.676153 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 16.905 (S_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: 33 Temperature: 0.950000 Total energy: -396.611831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.611831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210084 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -120.941 Base-Backbone interact. energy: 0.702 local terms energy: -134.938800 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 8.598 (S_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: 33 Temperature: 1.000000 Total energy: -383.961303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.961303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.264849 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -108.505 Base-Backbone interact. energy: 0.155 local terms energy: -126.933762 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -357.136806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867800 (E_RNA) where: Base-Base interactions energy: -230.160 where: short stacking energy: -108.819 Base-Backbone interact. energy: -2.436 local terms energy: -133.272315 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 8.731 (S_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: 33 Temperature: 1.100000 Total energy: -340.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.568103 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -100.686 Base-Backbone interact. energy: 1.752 local terms energy: -131.748747 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -289.842764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.260316 (E_RNA) where: Base-Base interactions energy: -173.434 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.386 local terms energy: -124.440743 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -239.046726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.046726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.813471 (E_RNA) where: Base-Base interactions energy: -154.567 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.816 local terms energy: -90.430544 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -199.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.381315 (E_RNA) where: Base-Base interactions energy: -104.020 where: short stacking energy: -68.974 Base-Backbone interact. energy: 0.737 local terms energy: -105.098369 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -182.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.824536 (E_RNA) where: Base-Base interactions energy: -125.164 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.951 local terms energy: -65.709966 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -170.196946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.196946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.590605 (E_RNA) where: Base-Base interactions energy: -86.813 where: short stacking energy: -46.468 Base-Backbone interact. energy: -0.592 local terms energy: -93.185911 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -416.586316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.586316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.907109 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.691 local terms energy: -136.399924 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 12.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -404.046874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.829940 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -116.701 Base-Backbone interact. energy: 0.464 local terms energy: -145.791733 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -396.316936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269881 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.908 local terms energy: -128.806958 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 8.953 (S_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: 34 Temperature: 1.050000 Total energy: -340.704565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.286905 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.110 local terms energy: -126.666315 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -336.384228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.384228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.978903 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.960 local terms energy: -126.171580 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -302.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.323969 (E_RNA) where: Base-Base interactions energy: -185.473 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.231 local terms energy: -123.619544 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -222.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.299515 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.797 local terms energy: -106.152889 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -224.733872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.733872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822575 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.455 local terms energy: -95.478109 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -178.105054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.105054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.759052 (E_RNA) where: Base-Base interactions energy: -86.044 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.676 local terms energy: -97.038801 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -167.218690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.218690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.945169 (E_RNA) where: Base-Base interactions energy: -98.714 where: short stacking energy: -50.924 Base-Backbone interact. energy: 3.791 local terms energy: -84.021812 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 11.726 (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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -420.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.866096 (E_RNA) where: Base-Base interactions energy: -291.566 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.137 local terms energy: -144.162376 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 15.214 (S_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: 35 Temperature: 0.950000 Total energy: -380.359908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223150 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -113.035 Base-Backbone interact. energy: 0.548 local terms energy: -123.206702 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -392.366836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.366836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717202 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -110.476 Base-Backbone interact. energy: 1.927 local terms energy: -143.418401 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -346.378354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.378354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436059 (E_RNA) where: Base-Base interactions energy: -220.716 where: short stacking energy: -97.345 Base-Backbone interact. energy: -2.264 local terms energy: -128.455587 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 5.058 (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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -335.750419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.750419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.700778 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -88.078 Base-Backbone interact. energy: -0.380 local terms energy: -127.852087 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 11.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -300.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.312652 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.895 local terms energy: -106.456453 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.811 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -220.431278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.431278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.379692 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -64.547 Base-Backbone interact. energy: 0.483 local terms energy: -82.284083 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -202.122752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.122752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.177427 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.134 local terms energy: -92.837220 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -156.118756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.409589 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -41.795 Base-Backbone interact. energy: 0.244 local terms energy: -76.566399 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -166.221974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.221974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.634168 (E_RNA) where: Base-Base interactions energy: -99.988 where: short stacking energy: -50.634 Base-Backbone interact. energy: -0.692 local terms energy: -78.982067 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -421.742644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.742644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.447533 (E_RNA) where: Base-Base interactions energy: -298.003 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.020 local terms energy: -139.424426 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 15.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -394.354141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.354141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.664398 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -107.564 Base-Backbone interact. energy: -1.165 local terms energy: -130.954417 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -371.920410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.920410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589599 (E_RNA) where: Base-Base interactions energy: -247.446 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.642 local terms energy: -131.501515 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 7.669 (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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -376.130583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285638 (E_RNA) where: Base-Base interactions energy: -257.461 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.728 local terms energy: -127.096151 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -336.469426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.900398 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -103.665 Base-Backbone interact. energy: -1.159 local terms energy: -122.357378 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -323.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.045636 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -87.926 Base-Backbone interact. energy: 0.662 local terms energy: -122.546469 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -240.620500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.620500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373747 (E_RNA) where: Base-Base interactions energy: -153.464 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.413 local terms energy: -96.496327 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -211.375672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763374 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -69.348 Base-Backbone interact. energy: 4.291 local terms energy: -92.479930 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -176.645747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.645747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779703 (E_RNA) where: Base-Base interactions energy: -95.567 where: short stacking energy: -36.105 Base-Backbone interact. energy: 1.603 local terms energy: -88.814970 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -137.196401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.196401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.040383 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -36.175 Base-Backbone interact. energy: -0.442 local terms energy: -84.634370 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -425.693212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688501 (E_RNA) where: Base-Base interactions energy: -292.610 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.024 local terms energy: -149.054994 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 15.995 (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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -375.391121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.391121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840155 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -104.107 Base-Backbone interact. energy: -1.128 local terms energy: -138.204531 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -376.204553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397500 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -99.404 Base-Backbone interact. energy: -1.670 local terms energy: -125.290249 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 9.193 (S_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: 37 Temperature: 1.050000 Total energy: -369.934660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814283 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -110.152 Base-Backbone interact. energy: 0.465 local terms energy: -140.305482 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -364.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.312630 (E_RNA) where: Base-Base interactions energy: -248.237 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.446 local terms energy: -123.629668 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -352.453211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.453211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539631 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -90.551 Base-Backbone interact. energy: 3.684 local terms energy: -118.205598 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -243.767159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.767159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.230478 (E_RNA) where: Base-Base interactions energy: -151.868 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.490 local terms energy: -102.872434 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -238.665005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033118 (E_RNA) where: Base-Base interactions energy: -136.782 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.916 local terms energy: -111.335173 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -137.697170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.697170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.884735 (E_RNA) where: Base-Base interactions energy: -67.609 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.780 local terms energy: -80.496364 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -142.820800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.820800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861482 (E_RNA) where: Base-Base interactions energy: -74.269 where: short stacking energy: -45.574 Base-Backbone interact. energy: 3.510 local terms energy: -79.102753 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 7.041 (S_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: 38 Temperature: 0.900000 Total energy: -429.703236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.249034 (E_RNA) where: Base-Base interactions energy: -306.149 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.012 local terms energy: -138.088612 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 14.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -368.947470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.947470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.461343 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -110.042 Base-Backbone interact. energy: 0.366 local terms energy: -128.094107 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -377.760159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.571901 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -106.371 Base-Backbone interact. energy: -2.906 local terms energy: -127.547758 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 10.812 (S_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: 1.050000 Total energy: -347.254117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.254117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.716627 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -93.270 Base-Backbone interact. energy: -1.156 local terms energy: -117.187169 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -358.468738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.468738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534388 (E_RNA) where: Base-Base interactions energy: -242.834 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.926 local terms energy: -123.774385 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 9.066 (S_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: 38 Temperature: 1.150000 Total energy: -343.478417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.478417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152069 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.209 local terms energy: -111.913129 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 12.674 (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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -286.082619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.082619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484751 (E_RNA) where: Base-Base interactions energy: -209.179 where: short stacking energy: -89.291 Base-Backbone interact. energy: 5.460 local terms energy: -88.765744 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -224.806365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.806365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.321624 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -71.324 Base-Backbone interact. energy: -1.262 local terms energy: -106.965892 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -205.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.543874 (E_RNA) where: Base-Base interactions energy: -133.906 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.006 local terms energy: -86.631850 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -0.197 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 14.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -131.235268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.235268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.764922 (E_RNA) where: Base-Base interactions energy: -65.081 where: short stacking energy: -32.769 Base-Backbone interact. energy: -1.786 local terms energy: -71.898433 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 7.530 (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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -435.437975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.437975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.464464 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.027 local terms energy: -152.030477 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 16.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -383.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239298 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.790 local terms energy: -121.483253 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -367.803176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.803176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.261910 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.571 local terms energy: -130.440706 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -382.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.224768 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.726 local terms energy: -130.033991 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 10.220 (S_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: 1.100000 Total energy: -331.289394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.289394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333322 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.373 local terms energy: -120.532544 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -320.817969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.563605 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -85.221 Base-Backbone interact. energy: 0.830 local terms energy: -122.876206 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -258.158047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.158047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.986470 (E_RNA) where: Base-Base interactions energy: -153.630 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.639 local terms energy: -113.718277 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -204.694548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.694548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.452951 (E_RNA) where: Base-Base interactions energy: -104.369 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.139 local terms energy: -104.944406 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -200.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.501530 (E_RNA) where: Base-Base interactions energy: -123.667 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.237 local terms energy: -89.597721 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 13.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -135.280041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.280041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.656019 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -30.710 Base-Backbone interact. energy: 1.554 local terms energy: -76.828746 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -445.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505852 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.129 local terms energy: -149.283978 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 15.220 (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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -406.289052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.401681 (E_RNA) where: Base-Base interactions energy: -275.706 where: short stacking energy: -112.508 Base-Backbone interact. energy: 0.668 local terms energy: -141.364228 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -392.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867347 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -112.899 Base-Backbone interact. energy: -1.260 local terms energy: -138.410235 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 8.110 (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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -355.790318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.790318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.725172 (E_RNA) where: Base-Base interactions energy: -233.058 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.008 local terms energy: -129.659092 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 6.935 (S_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: 40 Temperature: 1.100000 Total energy: -325.263776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.263776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.403810 (E_RNA) where: Base-Base interactions energy: -211.389 where: short stacking energy: -95.596 Base-Backbone interact. energy: 1.882 local terms energy: -126.896840 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -24.591 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -311.262418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.262418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265551 (E_RNA) where: Base-Base interactions energy: -204.845 where: short stacking energy: -91.428 Base-Backbone interact. energy: 0.219 local terms energy: -116.639497 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -262.837319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.936742 (E_RNA) where: Base-Base interactions energy: -168.892 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.507 local terms energy: -104.537660 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -210.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.277438 (E_RNA) where: Base-Base interactions energy: -123.857 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.102 local terms energy: -98.318585 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -217.052678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.052678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.221618 (E_RNA) where: Base-Base interactions energy: -126.315 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.409 local terms energy: -100.497845 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -129.168517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.168517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.071268 (E_RNA) where: Base-Base interactions energy: -71.882 where: short stacking energy: -31.269 Base-Backbone interact. energy: 0.765 local terms energy: -73.954302 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: 6.229 Dist. restrs. and SS energy: 15.903 (S_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: 41 Temperature: 0.900000 Total energy: -471.528197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849943 (E_RNA) where: Base-Base interactions energy: -335.427 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.015 local terms energy: -158.407561 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 22.322 (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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -404.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.809865 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.260 local terms energy: -144.371600 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 7.968 (S_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: 41 Temperature: 1.000000 Total energy: -385.380814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.380814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.435628 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.739 local terms energy: -124.853567 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 8.055 (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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -347.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255140 (E_RNA) where: Base-Base interactions energy: -219.797 where: short stacking energy: -93.655 Base-Backbone interact. energy: -1.764 local terms energy: -132.693825 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -330.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.129290 (E_RNA) where: Base-Base interactions energy: -217.783 where: short stacking energy: -102.739 Base-Backbone interact. energy: 2.100 local terms energy: -123.446795 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 8.564 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -303.874172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.874172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257757 (E_RNA) where: Base-Base interactions energy: -197.289 where: short stacking energy: -77.628 Base-Backbone interact. energy: 3.904 local terms energy: -119.247157 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -286.700924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.548166 (E_RNA) where: Base-Base interactions energy: -185.881 where: short stacking energy: -73.476 Base-Backbone interact. energy: -2.454 local terms energy: -108.213171 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -213.074423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.074423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711023 (E_RNA) where: Base-Base interactions energy: -119.924 where: short stacking energy: -63.993 Base-Backbone interact. energy: -1.705 local terms energy: -101.082619 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -219.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097380 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -58.365 Base-Backbone interact. energy: -1.043 local terms energy: -96.066873 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 11.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -140.370871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.370871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.349731 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.787 local terms energy: -84.992729 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -473.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634814 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.810518 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 19.738 (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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -389.131203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588071 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.485 local terms energy: -119.888000 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 8.457 (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: 42 Temperature: 1.000000 Total energy: -391.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.335544 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -106.558 Base-Backbone interact. energy: -1.382 local terms energy: -130.014068 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -349.912309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.912309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.484197 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -88.274 Base-Backbone interact. energy: -1.073 local terms energy: -129.679597 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -344.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.545379 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.048 local terms energy: -117.960700 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -322.745157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.088992 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.816 local terms energy: -111.411966 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -297.478718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.478718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.653309 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.667 local terms energy: -113.792270 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -225.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911335 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -70.865 Base-Backbone interact. energy: 0.261 local terms energy: -119.900707 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -154.419706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.609268 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.072 local terms energy: -84.744003 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -185.165047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.165047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.964090 (E_RNA) where: Base-Base interactions energy: -115.277 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.821 local terms energy: -78.866614 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 9.799 (S_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: 43 Temperature: 0.900000 Total energy: -478.610782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.610782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.083431 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.320 local terms energy: -161.869702 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 17.473 (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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -407.364718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.364718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.479896 (E_RNA) where: Base-Base interactions energy: -281.235 where: short stacking energy: -112.052 Base-Backbone interact. energy: -1.142 local terms energy: -133.103399 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -387.320202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.546237 (E_RNA) where: Base-Base interactions energy: -274.275 where: short stacking energy: -122.961 Base-Backbone interact. energy: -0.550 local terms energy: -120.850625 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -351.534436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231552 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.407 local terms energy: -133.509476 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -354.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.674341 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.687 local terms energy: -125.132234 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -299.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.424349 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -81.492 Base-Backbone interact. energy: -1.478 local terms energy: -118.581609 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -283.029804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.029804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.962375 (E_RNA) where: Base-Base interactions energy: -185.928 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.543 local terms energy: -108.491918 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 11.933 (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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -234.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118439 (E_RNA) where: Base-Base interactions energy: -145.683 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.695 local terms energy: -93.740481 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -132.950190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.950190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.528906 (E_RNA) where: Base-Base interactions energy: -53.567 where: short stacking energy: -36.603 Base-Backbone interact. energy: -1.401 local terms energy: -87.561547 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -187.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.903693 (E_RNA) where: Base-Base interactions energy: -115.380 where: short stacking energy: -52.919 Base-Backbone interact. energy: -1.974 local terms energy: -81.550450 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 11.627 (S_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: 44 Temperature: 0.900000 Total energy: -477.460908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.146800 (E_RNA) where: Base-Base interactions energy: -339.016 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.009 local terms energy: -157.121668 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 18.686 (S_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: 44 Temperature: 0.950000 Total energy: -389.808594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.808594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.127918 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -111.791 Base-Backbone interact. energy: -1.462 local terms energy: -129.339431 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -375.852289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313752 (E_RNA) where: Base-Base interactions energy: -258.199 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.799 local terms energy: -124.315063 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 7.461 (S_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: 44 Temperature: 1.050000 Total energy: -354.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.213854 (E_RNA) where: Base-Base interactions energy: -231.758 where: short stacking energy: -110.575 Base-Backbone interact. energy: -1.027 local terms energy: -128.428954 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -33.100 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -329.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.709052 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -92.171 Base-Backbone interact. energy: 0.279 local terms energy: -120.410415 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 5.717 (S_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: 44 Temperature: 1.150000 Total energy: -321.028779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.325635 (E_RNA) where: Base-Base interactions energy: -203.963 where: short stacking energy: -78.654 Base-Backbone interact. energy: 0.384 local terms energy: -123.746839 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -297.513489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.513489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.726497 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -94.894 Base-Backbone interact. energy: -1.081 local terms energy: -114.524602 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -211.191394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.191394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.030893 (E_RNA) where: Base-Base interactions energy: -114.185 where: short stacking energy: -69.638 Base-Backbone interact. energy: -1.176 local terms energy: -105.145934 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -188.054124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.054124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.238232 (E_RNA) where: Base-Base interactions energy: -119.423 where: short stacking energy: -63.500 Base-Backbone interact. energy: 0.161 local terms energy: -78.976431 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -144.738251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.738251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.239519 (E_RNA) where: Base-Base interactions energy: -77.929 where: short stacking energy: -34.061 Base-Backbone interact. energy: 0.207 local terms energy: -82.517444 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 15.501 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -478.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259771 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.004 local terms energy: -155.065166 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 18.162 (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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -391.898781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822792 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.742 local terms energy: -137.982187 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 8.924 (S_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: 45 Temperature: 1.000000 Total energy: -374.656794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.834897 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.540 local terms energy: -132.134709 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -333.413018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.413018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.188413 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -90.971 Base-Backbone interact. energy: -1.006 local terms energy: -112.837016 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 4.775 (S_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: 45 Temperature: 1.100000 Total energy: -336.349547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.349547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.604738 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -101.761 Base-Backbone interact. energy: -1.199 local terms energy: -126.783969 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -302.940284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.952903 (E_RNA) where: Base-Base interactions energy: -190.139 where: short stacking energy: -86.763 Base-Backbone interact. energy: -1.407 local terms energy: -117.407001 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 6.013 (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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -292.361150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.361150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.128199 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.725 local terms energy: -102.967976 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -209.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.241310 (E_RNA) where: Base-Base interactions energy: -131.162 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.382 local terms energy: -96.305763 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 16.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -224.695826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.824483 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -57.560 Base-Backbone interact. energy: -1.314 local terms energy: -93.395664 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -162.776152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.776152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.675046 (E_RNA) where: Base-Base interactions energy: -100.929 where: short stacking energy: -43.958 Base-Backbone interact. energy: 3.110 local terms energy: -77.856670 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 12.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -484.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694051 (E_RNA) where: Base-Base interactions energy: -342.422 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.045 local terms energy: -160.227520 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 18.672 (S_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: 46 Temperature: 0.950000 Total energy: -397.741727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.741727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.565211 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.542 local terms energy: -136.722772 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -353.700132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.137492 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -93.419 Base-Backbone interact. energy: 0.492 local terms energy: -119.653386 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 6.437 (S_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: 46 Temperature: 1.050000 Total energy: -400.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.650656 (E_RNA) where: Base-Base interactions energy: -272.138 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.724 local terms energy: -135.788316 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 7.923 (S_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: 1.100000 Total energy: -345.745882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.745882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732664 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -97.694 Base-Backbone interact. energy: -1.785 local terms energy: -125.285869 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -269.427084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.427084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201455 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.187 local terms energy: -107.262614 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -283.908051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.908051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.114426 (E_RNA) where: Base-Base interactions energy: -181.594 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.562 local terms energy: -107.958229 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -229.247005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.247005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120597 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.466 local terms energy: -105.424071 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -240.640505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.431709 (E_RNA) where: Base-Base interactions energy: -149.445 where: short stacking energy: -64.001 Base-Backbone interact. energy: 2.193 local terms energy: -100.180030 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -136.652520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.652520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.376567 (E_RNA) where: Base-Base interactions energy: -76.364 where: short stacking energy: -46.203 Base-Backbone interact. energy: 0.807 local terms energy: -70.819396 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -475.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.089376 (E_RNA) where: Base-Base interactions energy: -336.112 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.010 local terms energy: -158.967439 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 19.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -394.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.310468 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.780 local terms energy: -136.205726 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -372.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.443199 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.663 local terms energy: -121.756591 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -377.449548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.449548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481796 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.801 local terms energy: -120.375097 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -326.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.383644 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -111.578 Base-Backbone interact. energy: -1.686 local terms energy: -123.162913 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -310.132602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.132602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.938448 (E_RNA) where: Base-Base interactions energy: -208.383 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.314 local terms energy: -116.231503 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 13.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -295.728323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050115 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.716 local terms energy: -109.075244 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -248.479474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.479474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.641999 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -74.449 Base-Backbone interact. energy: 0.250 local terms energy: -103.256783 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -168.316290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.316290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.164035 (E_RNA) where: Base-Base interactions energy: -81.875 where: short stacking energy: -50.218 Base-Backbone interact. energy: 1.685 local terms energy: -93.973684 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -119.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.604535 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.554 local terms energy: -70.828368 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -465.529024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.529024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110842 (E_RNA) where: Base-Base interactions energy: -329.577 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.316 local terms energy: -153.217169 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 17.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -386.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.446523 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -109.357 Base-Backbone interact. energy: -1.465 local terms energy: -136.238799 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -380.886376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.886376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784731 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.841 local terms energy: -131.492615 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -347.768307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764991 (E_RNA) where: Base-Base interactions energy: -229.462 where: short stacking energy: -97.121 Base-Backbone interact. energy: -1.145 local terms energy: -124.158046 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -326.327828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.327828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.170554 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.382 local terms energy: -105.854023 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -297.394104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.394104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.930516 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -74.029 Base-Backbone interact. energy: -1.021 local terms energy: -115.675178 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 11.536 (S_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: 48 Temperature: 1.200000 Total energy: -269.408834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.408834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.571970 (E_RNA) where: Base-Base interactions energy: -182.061 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.930 local terms energy: -96.580904 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -232.272996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.272996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352981 (E_RNA) where: Base-Base interactions energy: -143.560 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.294 local terms energy: -101.461625 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 12.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -202.278034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.278034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459559 (E_RNA) where: Base-Base interactions energy: -120.030 where: short stacking energy: -47.004 Base-Backbone interact. energy: 0.942 local terms energy: -92.371376 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -146.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.278032 (E_RNA) where: Base-Base interactions energy: -74.254 where: short stacking energy: -50.248 Base-Backbone interact. energy: -1.614 local terms energy: -82.409327 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -2.541 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -469.948907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825935 (E_RNA) where: Base-Base interactions energy: -334.422 where: short stacking energy: -138.641 Base-Backbone interact. energy: -1.325 local terms energy: -154.078325 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 19.877 (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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -379.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.004784 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.780 local terms energy: -138.335882 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -376.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898361 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.781 local terms energy: -123.510696 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -349.100629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.917720 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -99.981 Base-Backbone interact. energy: 0.417 local terms energy: -130.030367 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -334.094694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.699857 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -87.204 Base-Backbone interact. energy: -1.764 local terms energy: -120.670160 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -282.987119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.987119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.725929 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -83.153 Base-Backbone interact. energy: -2.030 local terms energy: -117.877011 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 9.739 (S_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: 49 Temperature: 1.200000 Total energy: -286.513678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.513678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227287 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -78.698 Base-Backbone interact. energy: 0.752 local terms energy: -111.426999 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -188.586047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.586047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.530776 (E_RNA) where: Base-Base interactions energy: -96.407 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.348 local terms energy: -98.776642 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -212.516699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.109120 (E_RNA) where: Base-Base interactions energy: -139.977 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.175 local terms energy: -87.957443 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 15.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -123.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.773598 (E_RNA) where: Base-Base interactions energy: -42.590 where: short stacking energy: -26.992 Base-Backbone interact. energy: -1.646 local terms energy: -94.538338 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 15.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -470.188906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.188906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375719 (E_RNA) where: Base-Base interactions energy: -331.783 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.175 local terms energy: -155.418419 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 17.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -387.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.532231 (E_RNA) where: Base-Base interactions energy: -260.695 where: short stacking energy: -119.406 Base-Backbone interact. energy: -1.055 local terms energy: -133.783093 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 7.784 (S_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: 50 Temperature: 1.000000 Total energy: -385.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436661 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -111.136 Base-Backbone interact. energy: -1.207 local terms energy: -137.436024 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -340.280817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.280817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516716 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -90.811 Base-Backbone interact. energy: 2.495 local terms energy: -123.409830 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -322.441664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.600865 (E_RNA) where: Base-Base interactions energy: -211.295 where: short stacking energy: -90.404 Base-Backbone interact. energy: -1.508 local terms energy: -112.798578 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -293.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.430256 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -83.422 Base-Backbone interact. energy: -1.965 local terms energy: -109.371423 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 8.004 (S_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: 50 Temperature: 1.200000 Total energy: -279.820687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.257917 (E_RNA) where: Base-Base interactions energy: -185.858 where: short stacking energy: -60.160 Base-Backbone interact. energy: -0.508 local terms energy: -97.891032 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -190.190256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.190256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.870672 (E_RNA) where: Base-Base interactions energy: -99.440 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.241 local terms energy: -97.189698 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -220.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.096776 (E_RNA) where: Base-Base interactions energy: -139.803 where: short stacking energy: -67.252 Base-Backbone interact. energy: -1.127 local terms energy: -89.200093 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -136.622659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.622659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.582568 (E_RNA) where: Base-Base interactions energy: -67.216 where: short stacking energy: -32.967 Base-Backbone interact. energy: -0.287 local terms energy: -78.079878 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -471.663610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214676 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.005 local terms energy: -160.236837 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 19.551 (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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -400.976742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.976742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.539981 (E_RNA) where: Base-Base interactions energy: -278.056 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.932 local terms energy: -130.552247 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -380.194836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613647 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -104.418 Base-Backbone interact. energy: -1.668 local terms energy: -131.527942 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -338.445150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.377114 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.867 local terms energy: -119.786971 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -310.300737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.300737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.957680 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -88.093 Base-Backbone interact. energy: -3.262 local terms energy: -115.386728 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -302.334021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.334021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.923977 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.068 local terms energy: -121.717858 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 7.590 (S_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: 51 Temperature: 1.200000 Total energy: -267.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841956 (E_RNA) where: Base-Base interactions energy: -166.510 where: short stacking energy: -81.227 Base-Backbone interact. energy: -0.329 local terms energy: -112.907502 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -239.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.413670 (E_RNA) where: Base-Base interactions energy: -154.651 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.571 local terms energy: -92.191693 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -177.379532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.379532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.355471 (E_RNA) where: Base-Base interactions energy: -94.043 where: short stacking energy: -48.431 Base-Backbone interact. energy: -1.394 local terms energy: -92.918462 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -169.614831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.614831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386938 (E_RNA) where: Base-Base interactions energy: -80.632 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.108 local terms energy: -94.647537 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -466.070732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405487 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -131.356 Base-Backbone interact. energy: 0.074 local terms energy: -151.274505 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 17.335 (S_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: 52 Temperature: 0.950000 Total energy: -416.580101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.580101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.911845 (E_RNA) where: Base-Base interactions energy: -296.175 where: short stacking energy: -108.485 Base-Backbone interact. energy: -1.631 local terms energy: -126.106736 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -379.827889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594742 (E_RNA) where: Base-Base interactions energy: -257.017 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.978 local terms energy: -131.599103 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -346.537767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.537767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.895728 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.165 local terms energy: -132.454754 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 12.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -320.034268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.034268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.032614 (E_RNA) where: Base-Base interactions energy: -216.023 where: short stacking energy: -79.422 Base-Backbone interact. energy: -2.283 local terms energy: -111.726301 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 9.998 (S_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: 52 Temperature: 1.150000 Total energy: -272.106580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.757517 (E_RNA) where: Base-Base interactions energy: -160.756 where: short stacking energy: -85.836 Base-Backbone interact. energy: -3.283 local terms energy: -115.719111 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 7.651 (S_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: 52 Temperature: 1.200000 Total energy: -242.944114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.944114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.594129 (E_RNA) where: Base-Base interactions energy: -143.510 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.423 local terms energy: -104.661007 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -196.132398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.132398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511422 (E_RNA) where: Base-Base interactions energy: -118.782 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.528 local terms energy: -89.201832 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -181.461476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.461476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.958152 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -57.302 Base-Backbone interact. energy: -0.373 local terms energy: -95.461272 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -133.562982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140725 (E_RNA) where: Base-Base interactions energy: -74.499 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.759 local terms energy: -70.882724 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -464.206625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.206625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608898 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.083 local terms energy: -160.406353 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -409.688694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.688694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683966 (E_RNA) where: Base-Base interactions energy: -284.320 where: short stacking energy: -100.502 Base-Backbone interact. energy: -1.190 local terms energy: -133.174361 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 8.995 (S_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: 53 Temperature: 1.000000 Total energy: -376.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.860081 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.010 local terms energy: -136.968563 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -353.739037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.739037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.843090 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.150 local terms energy: -124.422592 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -318.982957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.982957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045263 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.264 local terms energy: -128.576937 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -275.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.155463 (E_RNA) where: Base-Base interactions energy: -166.405 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.983 local terms energy: -116.767306 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -241.753066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.753066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.495493 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.343 local terms energy: -104.468912 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 6.742 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -217.151743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.151743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.644198 (E_RNA) where: Base-Base interactions energy: -128.068 where: short stacking energy: -56.314 Base-Backbone interact. energy: -1.030 local terms energy: -97.800882 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -154.437388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.437388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.660008 (E_RNA) where: Base-Base interactions energy: -83.694 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.398 local terms energy: -80.567974 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -199.264641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.264641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023226 (E_RNA) where: Base-Base interactions energy: -103.988 where: short stacking energy: -51.946 Base-Backbone interact. energy: -2.531 local terms energy: -98.503598 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 5.759 (S_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: 54 Temperature: 0.900000 Total energy: -472.237061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359194 (E_RNA) where: Base-Base interactions energy: -334.848 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.066 local terms energy: -154.445187 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 17.122 (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: 54 Temperature: 0.950000 Total energy: -398.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.048106 (E_RNA) where: Base-Base interactions energy: -271.824 where: short stacking energy: -103.109 Base-Backbone interact. energy: -1.255 local terms energy: -132.968450 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -342.225993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.981562 (E_RNA) where: Base-Base interactions energy: -221.885 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.536 local terms energy: -127.560595 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 7.756 (S_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: 54 Temperature: 1.050000 Total energy: -364.465750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.465750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361633 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.213 local terms energy: -127.996849 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -313.204952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.204952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980691 (E_RNA) where: Base-Base interactions energy: -201.783 where: short stacking energy: -83.619 Base-Backbone interact. energy: -1.170 local terms energy: -120.617118 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -255.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.775552 (E_RNA) where: Base-Base interactions energy: -149.315 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.503 local terms energy: -113.957382 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -222.324494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041146 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.444 local terms energy: -115.810316 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 6.717 (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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -218.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.729816 (E_RNA) where: Base-Base interactions energy: -122.947 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.897 local terms energy: -98.885786 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -210.223292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510513 (E_RNA) where: Base-Base interactions energy: -121.965 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.088 local terms energy: -94.456885 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.091467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.091467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.803156 (E_RNA) where: Base-Base interactions energy: -73.867 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.247 local terms energy: -75.688511 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -471.476311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.476311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739904 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.007 local terms energy: -151.769595 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 17.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -402.295066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.588314 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -115.071 Base-Backbone interact. energy: -1.039 local terms energy: -135.158278 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 8.293 (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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -369.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.179975 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.089 local terms energy: -142.807378 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 9.617 (S_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: 55 Temperature: 1.050000 Total energy: -373.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.794347 (E_RNA) where: Base-Base interactions energy: -257.594 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.919 local terms energy: -125.281039 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -338.785710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.785710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.649737 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -88.181 Base-Backbone interact. energy: -2.224 local terms energy: -128.685423 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 7.864 (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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -262.943994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.943994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.407498 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -91.953 Base-Backbone interact. energy: 3.715 local terms energy: -120.778512 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 8.464 (S_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: 55 Temperature: 1.200000 Total energy: -248.593556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.593556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.562034 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -60.161 Base-Backbone interact. energy: -2.616 local terms energy: -110.546586 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -237.497929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.792932 (E_RNA) where: Base-Base interactions energy: -151.346 where: short stacking energy: -69.019 Base-Backbone interact. energy: 1.400 local terms energy: -94.847072 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -183.413068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.174438 (E_RNA) where: Base-Base interactions energy: -99.696 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.463 local terms energy: -88.240985 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -114.647989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.647989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.410100 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.163 local terms energy: -73.093919 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: 10.319 Dist. restrs. and SS energy: 8.762 (S_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: 56 Temperature: 0.900000 Total energy: -467.197296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.845728 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.026 local terms energy: -158.287840 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 19.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -393.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.481751 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -108.967 Base-Backbone interact. energy: 1.530 local terms energy: -134.079545 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 9.307 (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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -388.038169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493451 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -121.023 Base-Backbone interact. energy: 0.994 local terms energy: -137.275892 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -344.579934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.686280 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.666 local terms energy: -129.676585 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -338.308370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685126 (E_RNA) where: Base-Base interactions energy: -220.800 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.729 local terms energy: -124.156236 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -262.857969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.857969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.474320 (E_RNA) where: Base-Base interactions energy: -156.717 where: short stacking energy: -77.001 Base-Backbone interact. energy: -1.496 local terms energy: -112.277242 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -285.598332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.598332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.482865 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.163 local terms energy: -110.574348 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 9.885 (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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -194.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.719165 (E_RNA) where: Base-Base interactions energy: -106.897 where: short stacking energy: -64.245 Base-Backbone interact. energy: 1.817 local terms energy: -97.639562 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -152.784468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.784468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.881006 (E_RNA) where: Base-Base interactions energy: -80.312 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.535 local terms energy: -84.033950 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 4.212 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -160.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.178171 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.293 local terms energy: -81.146835 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -467.038040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.038040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884286 (E_RNA) where: Base-Base interactions energy: -326.047 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.003 local terms energy: -161.833937 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 20.846 (S_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: 57 Temperature: 0.950000 Total energy: -389.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.437171 (E_RNA) where: Base-Base interactions energy: -264.833 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.733 local terms energy: -132.238686 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -373.067529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.067529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.929236 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -121.559 Base-Backbone interact. energy: -2.297 local terms energy: -117.497759 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -335.573195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.573195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.502858 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.184 local terms energy: -126.856678 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -343.430547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.430547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.010233 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -108.336 Base-Backbone interact. energy: 0.818 local terms energy: -126.393710 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -320.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.189959 (E_RNA) where: Base-Base interactions energy: -217.656 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.820 local terms energy: -110.714067 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -236.867688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.867688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.798569 (E_RNA) where: Base-Base interactions energy: -137.832 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.827 local terms energy: -106.676408 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -182.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106007 (E_RNA) where: Base-Base interactions energy: -89.816 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.259 local terms energy: -99.031297 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -208.733267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.733267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335324 (E_RNA) where: Base-Base interactions energy: -108.245 where: short stacking energy: -67.463 Base-Backbone interact. energy: 0.507 local terms energy: -104.596598 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -12.787 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -147.545020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.545020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.692588 (E_RNA) where: Base-Base interactions energy: -69.306 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.901 local terms energy: -84.485505 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 7.148 (S_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: 58 Temperature: 0.900000 Total energy: -461.357001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.357001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175617 (E_RNA) where: Base-Base interactions energy: -330.936 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.357 local terms energy: -147.882539 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 17.819 (S_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: 58 Temperature: 0.950000 Total energy: -397.917252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.917252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.938741 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.607 local terms energy: -135.556594 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -363.339112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.339112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.993275 (E_RNA) where: Base-Base interactions energy: -222.920 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.235 local terms energy: -149.838326 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 9.654 (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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -366.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985990 (E_RNA) where: Base-Base interactions energy: -250.984 where: short stacking energy: -110.478 Base-Backbone interact. energy: -1.152 local terms energy: -123.636397 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -330.486456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.486456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.056658 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.787 local terms energy: -116.223706 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -317.854740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.854740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.718322 (E_RNA) where: Base-Base interactions energy: -204.345 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.991 local terms energy: -122.381908 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 9.864 (S_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: 58 Temperature: 1.200000 Total energy: -233.896177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.896177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.756778 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -63.226 Base-Backbone interact. energy: -0.756 local terms energy: -103.532054 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 9.861 (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: 58 Temperature: 1.250000 Total energy: -191.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.602849 (E_RNA) where: Base-Base interactions energy: -98.838 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.650 local terms energy: -101.115274 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -240.238638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.238638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127900 (E_RNA) where: Base-Base interactions energy: -147.060 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.338 local terms energy: -102.729307 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -137.345455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.345455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.347351 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -23.700 Base-Backbone interact. energy: -2.174 local terms energy: -96.275025 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 14.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -466.742190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914051 (E_RNA) where: Base-Base interactions energy: -342.513 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.638 local terms energy: -141.763589 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 18.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -408.493475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.493475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237123 (E_RNA) where: Base-Base interactions energy: -280.523 where: short stacking energy: -119.498 Base-Backbone interact. energy: 0.041 local terms energy: -137.754818 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -357.213185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.213185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188889 (E_RNA) where: Base-Base interactions energy: -241.190 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.889 local terms energy: -126.109779 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -393.872863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.872863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.916990 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.464 local terms energy: -134.515220 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 10.044 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -317.896722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.896722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.312907 (E_RNA) where: Base-Base interactions energy: -208.314 where: short stacking energy: -100.645 Base-Backbone interact. energy: 0.775 local terms energy: -119.773973 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 9.416 (S_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: 1.150000 Total energy: -309.972110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234601 (E_RNA) where: Base-Base interactions energy: -213.299 where: short stacking energy: -79.967 Base-Backbone interact. energy: 1.700 local terms energy: -108.636167 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 10.262 (S_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: 59 Temperature: 1.200000 Total energy: -237.345663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.345663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.809371 (E_RNA) where: Base-Base interactions energy: -145.782 where: short stacking energy: -59.895 Base-Backbone interact. energy: -1.112 local terms energy: -100.915408 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 10.464 (S_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: 59 Temperature: 1.250000 Total energy: -254.568976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.568976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.855185 (E_RNA) where: Base-Base interactions energy: -157.749 where: short stacking energy: -71.846 Base-Backbone interact. energy: -0.232 local terms energy: -105.874096 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -190.896137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.896137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.788551 (E_RNA) where: Base-Base interactions energy: -95.038 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.192 local terms energy: -103.558607 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -149.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.667612 (E_RNA) where: Base-Base interactions energy: -75.642 where: short stacking energy: -43.598 Base-Backbone interact. energy: -0.415 local terms energy: -84.610471 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -468.753492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.753492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.782792 (E_RNA) where: Base-Base interactions energy: -329.825 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.330 local terms energy: -155.627855 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -402.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.992350 (E_RNA) where: Base-Base interactions energy: -285.182 where: short stacking energy: -114.359 Base-Backbone interact. energy: -1.219 local terms energy: -125.591389 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -373.851990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.040135 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -102.304 Base-Backbone interact. energy: -1.937 local terms energy: -132.599106 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -341.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.258060 (E_RNA) where: Base-Base interactions energy: -220.724 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.306 local terms energy: -127.228023 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 6.366 (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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -319.105309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.105309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636223 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.084 local terms energy: -128.841632 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -297.274999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.274999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.670860 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -84.765 Base-Backbone interact. energy: 1.957 local terms energy: -107.777385 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -239.962538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.986707 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -78.923 Base-Backbone interact. energy: 3.305 local terms energy: -99.795254 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -243.935567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.935567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.464473 (E_RNA) where: Base-Base interactions energy: -161.509 where: short stacking energy: -74.336 Base-Backbone interact. energy: 1.024 local terms energy: -94.979797 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -205.844491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.254100 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -62.737 Base-Backbone interact. energy: 0.026 local terms energy: -96.920369 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -166.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.748775 (E_RNA) where: Base-Base interactions energy: -94.100 where: short stacking energy: -50.428 Base-Backbone interact. energy: -0.960 local terms energy: -84.688661 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -466.747266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.747266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224568 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.660 local terms energy: -157.212081 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 16.477 (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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -407.084790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.084790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.758073 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -110.813 Base-Backbone interact. energy: 0.551 local terms energy: -135.229789 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 7.673 (S_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: 61 Temperature: 1.000000 Total energy: -383.481701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456823 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -117.494 Base-Backbone interact. energy: -1.614 local terms energy: -129.631284 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -334.039116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.039116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.176630 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -118.517 Base-Backbone interact. energy: 5.602 local terms energy: -128.755464 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 13.138 (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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -325.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.416387 (E_RNA) where: Base-Base interactions energy: -208.663 where: short stacking energy: -99.683 Base-Backbone interact. energy: 0.241 local terms energy: -124.994644 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 7.707 (S_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: 61 Temperature: 1.150000 Total energy: -285.027918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.528763 (E_RNA) where: Base-Base interactions energy: -171.078 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.184 local terms energy: -121.266874 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -18.207 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -268.006164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.006164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.064656 (E_RNA) where: Base-Base interactions energy: -171.581 where: short stacking energy: -85.919 Base-Backbone interact. energy: 0.216 local terms energy: -107.699588 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -195.454280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.347388 (E_RNA) where: Base-Base interactions energy: -106.718 where: short stacking energy: -65.210 Base-Backbone interact. energy: -0.605 local terms energy: -98.024998 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -225.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095795 (E_RNA) where: Base-Base interactions energy: -133.667 where: short stacking energy: -54.357 Base-Backbone interact. energy: -1.211 local terms energy: -101.218718 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -126.899820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.817736 (E_RNA) where: Base-Base interactions energy: -61.609 where: short stacking energy: -33.636 Base-Backbone interact. energy: 0.028 local terms energy: -74.236316 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: 5.078 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -480.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.308442 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.062 local terms energy: -149.309655 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 14.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -411.976946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661846 (E_RNA) where: Base-Base interactions energy: -291.633 where: short stacking energy: -120.787 Base-Backbone interact. energy: 0.653 local terms energy: -130.681354 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 9.685 (S_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: 1.000000 Total energy: -364.812072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.812072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564664 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.937 local terms energy: -126.200991 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -356.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.405121 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.904 local terms energy: -128.715035 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -324.989325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.698010 (E_RNA) where: Base-Base interactions energy: -214.511 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.157 local terms energy: -116.029544 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -286.983462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.983462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.342657 (E_RNA) where: Base-Base interactions energy: -183.810 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.908 local terms energy: -111.624407 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -226.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.961909 (E_RNA) where: Base-Base interactions energy: -131.491 where: short stacking energy: -69.713 Base-Backbone interact. energy: 0.013 local terms energy: -101.484762 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -193.610951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.335420 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -49.109 Base-Backbone interact. energy: -0.845 local terms energy: -95.278827 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -188.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.354287 (E_RNA) where: Base-Base interactions energy: -114.627 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.715 local terms energy: -85.317629 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -135.036461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.036461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.682051 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.207 local terms energy: -71.471491 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -491.630927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.630927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929335 (E_RNA) where: Base-Base interactions energy: -350.471 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.016 local terms energy: -158.441767 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 17.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -409.086473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.086473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.021886 (E_RNA) where: Base-Base interactions energy: -294.083 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.456 local terms energy: -125.482962 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 10.935 (S_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: 63 Temperature: 1.000000 Total energy: -366.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833224 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.277 local terms energy: -123.301032 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -359.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554571 (E_RNA) where: Base-Base interactions energy: -231.423 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.264 local terms energy: -137.867479 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -344.434124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090017 (E_RNA) where: Base-Base interactions energy: -229.577 where: short stacking energy: -103.292 Base-Backbone interact. energy: 0.679 local terms energy: -118.192441 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -306.033332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.033332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.830162 (E_RNA) where: Base-Base interactions energy: -214.581 where: short stacking energy: -85.298 Base-Backbone interact. energy: 1.900 local terms energy: -103.148889 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 9.797 (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: 63 Temperature: 1.200000 Total energy: -274.637731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.637731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.397377 (E_RNA) where: Base-Base interactions energy: -167.132 where: short stacking energy: -83.628 Base-Backbone interact. energy: -1.216 local terms energy: -112.049182 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -228.433907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.433907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.762643 (E_RNA) where: Base-Base interactions energy: -133.387 where: short stacking energy: -62.703 Base-Backbone interact. energy: 0.853 local terms energy: -107.228778 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -155.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.247415 (E_RNA) where: Base-Base interactions energy: -86.323 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.864 local terms energy: -84.060952 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -140.103431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.130502 (E_RNA) where: Base-Base interactions energy: -67.489 where: short stacking energy: -38.893 Base-Backbone interact. energy: 0.394 local terms energy: -80.323242 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -464.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.352015 (E_RNA) where: Base-Base interactions energy: -329.883 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.028 local terms energy: -149.440910 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 15.189 (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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -380.718651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262450 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.976 local terms energy: -123.953378 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 9.544 (S_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: 64 Temperature: 1.000000 Total energy: -369.891868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.764550 (E_RNA) where: Base-Base interactions energy: -240.136 where: short stacking energy: -95.228 Base-Backbone interact. energy: -1.195 local terms energy: -137.433726 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -343.607870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.607870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178283 (E_RNA) where: Base-Base interactions energy: -228.667 where: short stacking energy: -114.051 Base-Backbone interact. energy: 0.354 local terms energy: -127.865923 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 12.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -324.181098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.083888 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.898 local terms energy: -120.494078 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 10.903 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -320.546510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905827 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -89.869 Base-Backbone interact. energy: -0.246 local terms energy: -116.545779 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -266.594956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872895 (E_RNA) where: Base-Base interactions energy: -172.628 where: short stacking energy: -76.453 Base-Backbone interact. energy: -1.259 local terms energy: -105.985482 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 13.278 (S_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: 64 Temperature: 1.250000 Total energy: -243.539601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673247 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.172 local terms energy: -107.289887 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -153.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.684302 (E_RNA) where: Base-Base interactions energy: -62.151 where: short stacking energy: -46.853 Base-Backbone interact. energy: 0.136 local terms energy: -103.668606 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -173.850217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.850217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.209023 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.487 local terms energy: -92.270142 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 12.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -464.326369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039588 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.007 local terms energy: -148.085599 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 14.713 (S_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: 65 Temperature: 0.950000 Total energy: -384.645981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.645981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773266 (E_RNA) where: Base-Base interactions energy: -263.050 where: short stacking energy: -117.086 Base-Backbone interact. energy: -1.811 local terms energy: -128.912442 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -364.133117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323732 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -111.597 Base-Backbone interact. energy: -1.883 local terms energy: -125.675893 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -359.345019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883120 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -111.874 Base-Backbone interact. energy: 3.801 local terms energy: -135.886839 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -317.570204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.570204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956035 (E_RNA) where: Base-Base interactions energy: -215.035 where: short stacking energy: -105.345 Base-Backbone interact. energy: -1.021 local terms energy: -110.900331 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -270.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153516 (E_RNA) where: Base-Base interactions energy: -175.719 where: short stacking energy: -67.339 Base-Backbone interact. energy: -1.062 local terms energy: -104.372187 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -296.020345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.913975 (E_RNA) where: Base-Base interactions energy: -195.365 where: short stacking energy: -81.730 Base-Backbone interact. energy: 0.876 local terms energy: -114.425480 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -248.336408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.336408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.176858 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.798 local terms energy: -108.862230 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -15.561 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -128.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.331770 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.110 local terms energy: -68.054258 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 3.287 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -180.031518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.031518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.893296 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.569 local terms energy: -91.074463 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -470.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152080 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.052 local terms energy: -157.359263 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 17.092 (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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -384.977119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728414 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.974 local terms energy: -135.005144 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -359.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841204 (E_RNA) where: Base-Base interactions energy: -241.319 where: short stacking energy: -105.904 Base-Backbone interact. energy: 1.009 local terms energy: -127.568895 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 7.422 (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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -357.840453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.287252 (E_RNA) where: Base-Base interactions energy: -234.585 where: short stacking energy: -101.903 Base-Backbone interact. energy: -1.649 local terms energy: -132.053815 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -312.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.947019 (E_RNA) where: Base-Base interactions energy: -206.742 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.585 local terms energy: -117.964160 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -265.178609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.145735 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.824 local terms energy: -108.998080 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -305.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771171 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -84.507 Base-Backbone interact. energy: 1.015 local terms energy: -116.268473 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 7.424 (S_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: 66 Temperature: 1.250000 Total energy: -213.490778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033963 (E_RNA) where: Base-Base interactions energy: -113.913 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.365 local terms energy: -103.755863 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -173.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.677544 (E_RNA) where: Base-Base interactions energy: -84.594 where: short stacking energy: -45.755 Base-Backbone interact. energy: 1.933 local terms energy: -97.016307 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -122.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.867479 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -36.797 Base-Backbone interact. energy: -0.220 local terms energy: -83.525933 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -479.966368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.966368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875798 (E_RNA) where: Base-Base interactions energy: -342.322 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.595 local terms energy: -153.957967 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 16.909 (S_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: 0.950000 Total energy: -373.561750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.163082 (E_RNA) where: Base-Base interactions energy: -240.947 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.463 local terms energy: -141.762308 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -385.298573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.298573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083169 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -107.682 Base-Backbone interact. energy: -1.629 local terms energy: -135.837242 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -335.458589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.842440 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -81.898 Base-Backbone interact. energy: -1.875 local terms energy: -107.288276 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 10.384 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -316.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.440943 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -97.993 Base-Backbone interact. energy: 0.473 local terms energy: -113.952607 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -308.688848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.688848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.221434 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -96.500 Base-Backbone interact. energy: 0.352 local terms energy: -115.230352 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -264.463294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.463294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.966136 (E_RNA) where: Base-Base interactions energy: -173.882 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.562 local terms energy: -99.522690 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -254.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.235570 (E_RNA) where: Base-Base interactions energy: -158.656 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.146 local terms energy: -100.433634 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -147.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.979885 (E_RNA) where: Base-Base interactions energy: -81.100 where: short stacking energy: -46.918 Base-Backbone interact. energy: 1.369 local terms energy: -77.248866 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -138.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.165670 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -36.555 Base-Backbone interact. energy: 0.208 local terms energy: -79.883340 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 19.008 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -475.638082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975939 (E_RNA) where: Base-Base interactions energy: -332.299 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.002 local terms energy: -161.675242 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 18.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -370.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934976 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.454 local terms energy: -139.360552 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -361.127628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194967 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.666 local terms energy: -117.782366 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -387.976836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.691096 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -115.039 Base-Backbone interact. energy: -1.089 local terms energy: -127.140979 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -318.785165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.785165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981320 (E_RNA) where: Base-Base interactions energy: -212.025 where: short stacking energy: -105.399 Base-Backbone interact. energy: -0.265 local terms energy: -118.691321 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -314.412412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.412412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.028118 (E_RNA) where: Base-Base interactions energy: -202.445 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.693 local terms energy: -119.890599 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 8.616 (S_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: 68 Temperature: 1.200000 Total energy: -281.127989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.127989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857938 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -75.953 Base-Backbone interact. energy: -1.722 local terms energy: -108.758766 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -219.979793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.979793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.871949 (E_RNA) where: Base-Base interactions energy: -127.054 where: short stacking energy: -72.049 Base-Backbone interact. energy: -1.000 local terms energy: -101.818055 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -170.279189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.279189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.115787 (E_RNA) where: Base-Base interactions energy: -85.234 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.672 local terms energy: -92.209043 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -116.240743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.240743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.343143 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -23.778 Base-Backbone interact. energy: 2.236 local terms energy: -57.231046 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: 9.376 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -476.653825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.653825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835189 (E_RNA) where: Base-Base interactions energy: -349.125 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.004 local terms energy: -146.706484 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -356.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.284858 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.560 local terms energy: -127.859138 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 12.682 (S_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: 69 Temperature: 1.000000 Total energy: -340.112966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.500537 (E_RNA) where: Base-Base interactions energy: -224.920 where: short stacking energy: -89.156 Base-Backbone interact. energy: -1.060 local terms energy: -122.520574 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 8.388 (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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -376.180105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.180105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822994 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.725 local terms energy: -120.531710 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -325.072411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.072411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.787426 (E_RNA) where: Base-Base interactions energy: -218.206 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.473 local terms energy: -122.760269 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 14.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -315.498045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.988225 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.333 local terms energy: -124.807323 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -320.455992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691066 (E_RNA) where: Base-Base interactions energy: -215.694 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.966 local terms energy: -114.030370 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -254.086182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.086182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940259 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.378 local terms energy: -105.646692 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -220.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.532268 (E_RNA) where: Base-Base interactions energy: -137.693 where: short stacking energy: -62.387 Base-Backbone interact. energy: -1.751 local terms energy: -88.087805 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -135.419398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.419398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.928450 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -44.442 Base-Backbone interact. energy: -1.442 local terms energy: -87.927586 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -476.206264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.206264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752982 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.171 local terms energy: -143.256809 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 15.547 (S_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: 70 Temperature: 0.950000 Total energy: -367.173464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.173464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.028563 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.833 local terms energy: -138.652662 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 12.855 (S_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: 70 Temperature: 1.000000 Total energy: -374.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577592 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -102.771 Base-Backbone interact. energy: -1.246 local terms energy: -133.992958 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -329.786973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.484567 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -101.648 Base-Backbone interact. energy: -1.109 local terms energy: -125.752556 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -353.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.471753 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -109.301 Base-Backbone interact. energy: -1.533 local terms energy: -127.272303 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 14.999 (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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -325.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203368 (E_RNA) where: Base-Base interactions energy: -215.373 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.942 local terms energy: -120.888228 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -283.232581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.930661 (E_RNA) where: Base-Base interactions energy: -180.826 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.607 local terms energy: -110.497836 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 8.698 (S_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: 70 Temperature: 1.250000 Total energy: -262.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.377005 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.382 local terms energy: -89.409022 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -204.494537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.494537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.846205 (E_RNA) where: Base-Base interactions energy: -114.053 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.856 local terms energy: -97.937557 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -147.109402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.109402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.913703 (E_RNA) where: Base-Base interactions energy: -62.522 where: short stacking energy: -47.446 Base-Backbone interact. energy: -1.447 local terms energy: -89.945402 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 6.804 (S_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: 71 Temperature: 0.900000 Total energy: -470.897974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.897974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.081094 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.012 local terms energy: -157.238889 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 17.183 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -393.685542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.685542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102067 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -109.687 Base-Backbone interact. energy: 0.992 local terms energy: -134.688193 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -359.246865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654427 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -101.015 Base-Backbone interact. energy: -1.064 local terms energy: -127.924985 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 12.408 (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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -348.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.829625 (E_RNA) where: Base-Base interactions energy: -234.368 where: short stacking energy: -112.150 Base-Backbone interact. energy: -0.743 local terms energy: -127.480151 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -336.116356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.116356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.181005 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -103.915 Base-Backbone interact. energy: -1.718 local terms energy: -132.717870 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 7.065 (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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -306.542857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.102803 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -92.846 Base-Backbone interact. energy: 0.467 local terms energy: -122.987466 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -287.105994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.532432 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -86.947 Base-Backbone interact. energy: 1.141 local terms energy: -102.454945 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -207.874432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.139424 (E_RNA) where: Base-Base interactions energy: -118.415 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.051 local terms energy: -102.673688 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 13.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -274.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.076788 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -77.413 Base-Backbone interact. energy: 0.590 local terms energy: -110.708973 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -132.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.169910 (E_RNA) where: Base-Base interactions energy: -61.341 where: short stacking energy: -36.315 Base-Backbone interact. energy: 2.520 local terms energy: -82.957534 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -468.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890646 (E_RNA) where: Base-Base interactions energy: -333.934 where: short stacking energy: -151.644 Base-Backbone interact. energy: 0.056 local terms energy: -152.012678 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -396.486353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.486353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.256065 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -114.262 Base-Backbone interact. energy: 1.165 local terms energy: -127.736461 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -378.712087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.271257 (E_RNA) where: Base-Base interactions energy: -253.945 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.228 local terms energy: -142.097806 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -339.108242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.108242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855370 (E_RNA) where: Base-Base interactions energy: -224.709 where: short stacking energy: -89.089 Base-Backbone interact. energy: -1.204 local terms energy: -123.942987 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 10.747 (S_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: 72 Temperature: 1.100000 Total energy: -338.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.050838 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -103.899 Base-Backbone interact. energy: -1.048 local terms energy: -136.835468 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 13.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -303.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839051 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.992 local terms energy: -114.943141 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 7.362 (S_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: 72 Temperature: 1.200000 Total energy: -234.515657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.515657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.945723 (E_RNA) where: Base-Base interactions energy: -142.654 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.552 local terms energy: -104.739886 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -295.763284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.763284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.100625 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.615 local terms energy: -114.311329 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -243.844436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.844436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.899417 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.408 local terms energy: -100.600609 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 13.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -153.462762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.462762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.993212 (E_RNA) where: Base-Base interactions energy: -75.731 where: short stacking energy: -37.034 Base-Backbone interact. energy: -1.487 local terms energy: -84.775499 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 8.530 (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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -471.291473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.291473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.271426 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.708 local terms energy: -149.553310 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 16.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -392.543708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.543708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.588220 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.235 local terms energy: -147.481714 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 12.045 (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: 73 Temperature: 1.000000 Total energy: -374.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226428 (E_RNA) where: Base-Base interactions energy: -252.087 where: short stacking energy: -108.140 Base-Backbone interact. energy: -0.991 local terms energy: -128.148761 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -353.840830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697321 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.706 local terms energy: -129.877407 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 12.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -337.433662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516621 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.379 local terms energy: -129.637885 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -301.258849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.258849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184473 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.738 local terms energy: -118.356573 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -237.827983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.827983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.165236 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -69.174 Base-Backbone interact. energy: 1.104 local terms energy: -103.395307 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 12.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -251.038519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.038519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.321824 (E_RNA) where: Base-Base interactions energy: -166.184 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.877 local terms energy: -94.604646 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -230.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.965923 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.633 local terms energy: -90.800580 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 21.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -167.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.219418 (E_RNA) where: Base-Base interactions energy: -104.049 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.977 local terms energy: -75.193896 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 12.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -481.965824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.466397 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.002 local terms energy: -165.264319 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 17.501 (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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -388.780175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.780175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.631863 (E_RNA) where: Base-Base interactions energy: -268.973 where: short stacking energy: -138.329 Base-Backbone interact. energy: 2.458 local terms energy: -135.771148 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -373.891884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.891884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.857226 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.175 local terms energy: -113.949694 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 7.965 (S_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: 1.050000 Total energy: -363.218195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.218195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.082104 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.789 local terms energy: -130.355725 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -334.622138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.622138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.660280 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -107.322 Base-Backbone interact. energy: 1.568 local terms energy: -119.714009 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -279.295651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.295651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.417090 (E_RNA) where: Base-Base interactions energy: -182.697 where: short stacking energy: -94.795 Base-Backbone interact. energy: -1.459 local terms energy: -101.260964 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 6.121 (S_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: 1.200000 Total energy: -284.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.359605 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.259 local terms energy: -117.726971 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 17.675 (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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -263.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067456 (E_RNA) where: Base-Base interactions energy: -170.531 where: short stacking energy: -61.112 Base-Backbone interact. energy: 0.405 local terms energy: -97.941211 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -274.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.595211 (E_RNA) where: Base-Base interactions energy: -174.805 where: short stacking energy: -78.995 Base-Backbone interact. energy: 0.863 local terms energy: -113.653271 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 13.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -132.736945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.736945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.639937 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -47.406 Base-Backbone interact. energy: -1.058 local terms energy: -81.540788 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 9.903 (S_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: 75 Temperature: 0.900000 Total energy: -465.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030417 (E_RNA) where: Base-Base interactions energy: -334.810 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.428 local terms energy: -145.792545 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 15.208 (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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -365.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.762996 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -114.297 Base-Backbone interact. energy: 0.723 local terms energy: -124.951695 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 9.500 (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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -414.306068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.306068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.187403 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.442 local terms energy: -146.360009 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -337.214539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.214539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513979 (E_RNA) where: Base-Base interactions energy: -224.733 where: short stacking energy: -99.947 Base-Backbone interact. energy: -1.336 local terms energy: -121.445670 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 10.299 (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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -341.397581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.397581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.714741 (E_RNA) where: Base-Base interactions energy: -237.323 where: short stacking energy: -92.515 Base-Backbone interact. energy: -1.163 local terms energy: -113.228600 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -314.825647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.825647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.253319 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -96.613 Base-Backbone interact. energy: 1.671 local terms energy: -120.975755 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -272.518086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.518086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.591949 (E_RNA) where: Base-Base interactions energy: -164.460 where: short stacking energy: -75.836 Base-Backbone interact. energy: 0.223 local terms energy: -114.355566 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -259.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.214911 (E_RNA) where: Base-Base interactions energy: -174.139 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.396 local terms energy: -107.679583 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 23.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -279.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.457314 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.456 local terms energy: -104.673920 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -133.565090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.464587 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -24.366 Base-Backbone interact. energy: -0.837 local terms energy: -78.744856 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -474.164749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455324 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.898 local terms energy: -156.787192 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 16.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -389.656643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798913 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -117.701 Base-Backbone interact. energy: -1.526 local terms energy: -137.237682 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -414.896447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.263953 (E_RNA) where: Base-Base interactions energy: -283.644 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.289 local terms energy: -142.330623 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -355.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410949 (E_RNA) where: Base-Base interactions energy: -225.832 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.357 local terms energy: -140.222446 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -356.595719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.595719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921967 (E_RNA) where: Base-Base interactions energy: -244.357 where: short stacking energy: -100.818 Base-Backbone interact. energy: -1.165 local terms energy: -124.400249 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 13.326 (S_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: 1.150000 Total energy: -313.055203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.055203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.622948 (E_RNA) where: Base-Base interactions energy: -198.585 where: short stacking energy: -98.641 Base-Backbone interact. energy: 0.150 local terms energy: -127.187606 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 12.568 (S_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: 76 Temperature: 1.200000 Total energy: -258.635582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.635582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.163945 (E_RNA) where: Base-Base interactions energy: -157.926 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.975 local terms energy: -106.974884 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -236.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.799993 (E_RNA) where: Base-Base interactions energy: -141.981 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.656 local terms energy: -105.163067 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -218.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.931302 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.358 local terms energy: -94.019002 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -156.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.488296 (E_RNA) where: Base-Base interactions energy: -78.142 where: short stacking energy: -50.738 Base-Backbone interact. energy: -1.111 local terms energy: -90.235124 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -475.379779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.379779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243186 (E_RNA) where: Base-Base interactions energy: -329.940 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.081 local terms energy: -161.222120 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 15.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -406.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.439231 (E_RNA) where: Base-Base interactions energy: -280.704 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.115 local terms energy: -140.619951 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 14.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -374.488783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.488783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586493 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.054 local terms energy: -130.199253 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 6.098 (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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -345.507310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978633 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.578 local terms energy: -129.014605 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 11.471 (S_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: 77 Temperature: 1.100000 Total energy: -338.430467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.434869 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -100.635 Base-Backbone interact. energy: -1.206 local terms energy: -116.390637 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 11.004 (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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -274.927049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.927049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398253 (E_RNA) where: Base-Base interactions energy: -169.246 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.412 local terms energy: -112.740275 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 7.471 (S_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: 1.200000 Total energy: -284.158294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.158294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293842 (E_RNA) where: Base-Base interactions energy: -196.229 where: short stacking energy: -95.829 Base-Backbone interact. energy: 0.491 local terms energy: -99.555991 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 11.136 (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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -225.370217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.370217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859131 (E_RNA) where: Base-Base interactions energy: -132.591 where: short stacking energy: -60.090 Base-Backbone interact. energy: 0.704 local terms energy: -101.972405 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -222.180040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.180040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.604023 (E_RNA) where: Base-Base interactions energy: -135.685 where: short stacking energy: -63.781 Base-Backbone interact. energy: -0.724 local terms energy: -99.641492 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -135.250091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.776157 (E_RNA) where: Base-Base interactions energy: -62.017 where: short stacking energy: -31.507 Base-Backbone interact. energy: -1.255 local terms energy: -82.504931 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 10.526 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -471.877333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.877333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852425 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.252 local terms energy: -155.009513 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -411.617350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.617350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.077104 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.161 local terms energy: -144.814290 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 13.460 (S_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: 78 Temperature: 1.000000 Total energy: -363.044706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.044706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.017153 (E_RNA) where: Base-Base interactions energy: -246.322 where: short stacking energy: -105.079 Base-Backbone interact. energy: 2.866 local terms energy: -129.561065 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -330.405836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.405836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208591 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -97.018 Base-Backbone interact. energy: -1.321 local terms energy: -118.785729 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -336.781591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.781591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.737188 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -91.912 Base-Backbone interact. energy: -1.009 local terms energy: -115.631561 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -255.091429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.091429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.458589 (E_RNA) where: Base-Base interactions energy: -153.384 where: short stacking energy: -70.036 Base-Backbone interact. energy: 0.973 local terms energy: -108.046980 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -277.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.619024 (E_RNA) where: Base-Base interactions energy: -184.077 where: short stacking energy: -78.738 Base-Backbone interact. energy: -2.742 local terms energy: -105.800732 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -291.983747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.983747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512969 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.329 local terms energy: -121.971410 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -163.960177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.960177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.815672 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.043 local terms energy: -87.172456 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 18.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -176.908265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.908265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.743360 (E_RNA) where: Base-Base interactions energy: -105.416 where: short stacking energy: -48.986 Base-Backbone interact. energy: 1.321 local terms energy: -84.648503 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 11.835 (S_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: 79 Temperature: 0.900000 Total energy: -472.824792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123701 (E_RNA) where: Base-Base interactions energy: -334.304 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.476 local terms energy: -156.343276 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 18.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -431.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114767 (E_RNA) where: Base-Base interactions energy: -291.672 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.379 local terms energy: -156.063768 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 16.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -373.540251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.540251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806401 (E_RNA) where: Base-Base interactions energy: -256.744 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.160 local terms energy: -124.902635 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -370.200706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.200706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370958 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.703 local terms energy: -128.721047 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -344.007105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.007105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.606490 (E_RNA) where: Base-Base interactions energy: -237.047 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.519 local terms energy: -118.040814 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -296.909887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977238 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.323 local terms energy: -117.648134 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 15.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -253.779806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.256410 (E_RNA) where: Base-Base interactions energy: -159.438 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.193 local terms energy: -98.625411 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -258.826480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.826480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.607584 (E_RNA) where: Base-Base interactions energy: -159.665 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.294 local terms energy: -115.648734 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 16.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -183.739953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.739953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.880653 (E_RNA) where: Base-Base interactions energy: -94.696 where: short stacking energy: -61.193 Base-Backbone interact. energy: 0.072 local terms energy: -99.257056 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -172.767702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.767702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.283869 (E_RNA) where: Base-Base interactions energy: -90.256 where: short stacking energy: -46.180 Base-Backbone interact. energy: -1.951 local terms energy: -95.076414 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 14.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -474.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702535 (E_RNA) where: Base-Base interactions energy: -330.089 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.502 local terms energy: -161.110964 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 17.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -457.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.372879 (E_RNA) where: Base-Base interactions energy: -322.887 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.466 local terms energy: -152.020418 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 18.276 (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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -375.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959381 (E_RNA) where: Base-Base interactions energy: -252.070 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.833 local terms energy: -133.056608 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -357.536835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.536835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.893703 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.342 local terms energy: -130.674047 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -338.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.721007 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.948 local terms energy: -115.830394 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -305.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766014 (E_RNA) where: Base-Base interactions energy: -200.302 where: short stacking energy: -90.698 Base-Backbone interact. energy: 1.225 local terms energy: -121.795382 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 14.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -244.514946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.514946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.429969 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.823 local terms energy: -112.247062 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -234.050198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.050198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.164177 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.217 local terms energy: -89.484175 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -200.057611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.057611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258893 (E_RNA) where: Base-Base interactions energy: -113.578 where: short stacking energy: -59.635 Base-Backbone interact. energy: 0.760 local terms energy: -96.441438 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -137.507134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.507134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.818526 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -41.021 Base-Backbone interact. energy: 0.083 local terms energy: -82.096294 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -477.359092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637798 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.009 local terms energy: -156.040149 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 18.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -466.440615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964769 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.612 local terms energy: -160.596676 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 15.524 (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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -376.277759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512107 (E_RNA) where: Base-Base interactions energy: -259.961 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.240 local terms energy: -126.311155 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -344.751542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.751542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.614950 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -100.122 Base-Backbone interact. energy: -1.095 local terms energy: -113.077939 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 9.863 (S_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: 81 Temperature: 1.100000 Total energy: -343.735579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896808 (E_RNA) where: Base-Base interactions energy: -236.576 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.640 local terms energy: -116.680591 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -321.078147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.078147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.192914 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.301 local terms energy: -108.124804 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -236.471080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.471714 (E_RNA) where: Base-Base interactions energy: -146.783 where: short stacking energy: -56.931 Base-Backbone interact. energy: -1.332 local terms energy: -92.355803 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -273.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.902426 (E_RNA) where: Base-Base interactions energy: -162.970 where: short stacking energy: -81.809 Base-Backbone interact. energy: 1.023 local terms energy: -124.955661 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 13.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -188.886680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.886680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.093094 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -65.535 Base-Backbone interact. energy: 0.964 local terms energy: -91.770785 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -140.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.786217 (E_RNA) where: Base-Base interactions energy: -75.722 where: short stacking energy: -64.827 Base-Backbone interact. energy: -0.421 local terms energy: -77.844423 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 12.972 (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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -474.768934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.768934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835719 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.066 local terms energy: -154.675355 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 17.067 (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: 82 Temperature: 0.950000 Total energy: -478.194240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472564 (E_RNA) where: Base-Base interactions energy: -338.603 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.617 local terms energy: -156.252427 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -372.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165006 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.145 local terms energy: -133.152071 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -334.339726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.339726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387702 (E_RNA) where: Base-Base interactions energy: -222.535 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.929 local terms energy: -122.924083 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 12.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -345.962260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.962260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.941063 (E_RNA) where: Base-Base interactions energy: -238.115 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.334 local terms energy: -115.492153 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 7.979 (S_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: 82 Temperature: 1.150000 Total energy: -291.649745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.649745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581537 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.191 local terms energy: -99.555720 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -312.539651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.539651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701768 (E_RNA) where: Base-Base interactions energy: -215.836 where: short stacking energy: -101.484 Base-Backbone interact. energy: 0.621 local terms energy: -110.486174 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 13.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -245.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.277497 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -69.918 Base-Backbone interact. energy: 3.662 local terms energy: -106.999145 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -204.741380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.741380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.554905 (E_RNA) where: Base-Base interactions energy: -114.935 where: short stacking energy: -59.340 Base-Backbone interact. energy: 0.057 local terms energy: -97.677730 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -198.452796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.452796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.815592 (E_RNA) where: Base-Base interactions energy: -105.891 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.322 local terms energy: -101.044826 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -486.304661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441954 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.011 local terms energy: -168.520903 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -482.115024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.115024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838194 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.004 local terms energy: -160.678915 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 17.723 (S_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: 83 Temperature: 1.000000 Total energy: -389.817328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.817328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.269407 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -118.161 Base-Backbone interact. energy: -1.795 local terms energy: -134.586272 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 14.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -336.338229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.898525 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.276 local terms energy: -114.194834 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 8.560 (S_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: 83 Temperature: 1.100000 Total energy: -340.608763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.608763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.719632 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.333 local terms energy: -114.725378 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -328.715149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.715149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.680080 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -115.501 Base-Backbone interact. energy: 1.195 local terms energy: -124.145578 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 10.965 (S_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: 1.200000 Total energy: -303.455102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151940 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.203 local terms energy: -119.637506 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -237.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.926791 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -76.785 Base-Backbone interact. energy: 0.709 local terms energy: -104.279319 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -213.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.578192 (E_RNA) where: Base-Base interactions energy: -123.372 where: short stacking energy: -75.945 Base-Backbone interact. energy: 0.038 local terms energy: -97.243323 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -12.557 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -161.875955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.875955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599397 (E_RNA) where: Base-Base interactions energy: -84.178 where: short stacking energy: -47.438 Base-Backbone interact. energy: 2.128 local terms energy: -84.894532 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -477.479610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678606 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.246 local terms energy: -157.032724 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -477.205702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660420 (E_RNA) where: Base-Base interactions energy: -343.539 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.063 local terms energy: -154.058490 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 20.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -371.013536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.013536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282799 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.599 local terms energy: -130.057118 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 14.269 (S_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: 84 Temperature: 1.050000 Total energy: -360.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.947022 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.434 local terms energy: -128.248389 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 8.035 (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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -330.303857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.826959 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.643 local terms energy: -122.253346 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 14.523 (S_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: 84 Temperature: 1.150000 Total energy: -342.812049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.812049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792910 (E_RNA) where: Base-Base interactions energy: -232.953 where: short stacking energy: -100.150 Base-Backbone interact. energy: 0.669 local terms energy: -122.509501 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -291.491885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.491885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.549137 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -82.454 Base-Backbone interact. energy: -1.005 local terms energy: -114.428986 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 15.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -264.195964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.195964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.832547 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.621 local terms energy: -100.400846 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -213.510578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.510578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.292960 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.163 local terms energy: -82.658012 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -134.152726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.152726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.976496 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -46.863 Base-Backbone interact. energy: 0.321 local terms energy: -59.835428 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 7.824 (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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -479.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701879 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.297 local terms energy: -158.718613 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 18.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -473.688741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246656 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.085 local terms energy: -157.329088 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 18.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -370.853993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.853993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992983 (E_RNA) where: Base-Base interactions energy: -247.523 where: short stacking energy: -109.871 Base-Backbone interact. energy: -1.079 local terms energy: -132.390825 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -369.847734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.847734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.135064 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -105.184 Base-Backbone interact. energy: 0.490 local terms energy: -126.253974 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -342.664081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.664081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.426479 (E_RNA) where: Base-Base interactions energy: -229.009 where: short stacking energy: -92.343 Base-Backbone interact. energy: -1.635 local terms energy: -123.782193 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 11.762 (S_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: 85 Temperature: 1.150000 Total energy: -347.166227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.705757 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -98.840 Base-Backbone interact. energy: 0.405 local terms energy: -117.422480 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -322.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.823525 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -88.371 Base-Backbone interact. energy: -1.047 local terms energy: -111.736144 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -264.558016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.631688 (E_RNA) where: Base-Base interactions energy: -163.195 where: short stacking energy: -75.722 Base-Backbone interact. energy: 0.592 local terms energy: -112.028970 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -191.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.834730 (E_RNA) where: Base-Base interactions energy: -99.320 where: short stacking energy: -49.987 Base-Backbone interact. energy: 0.532 local terms energy: -101.046348 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -165.203488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.203488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514904 (E_RNA) where: Base-Base interactions energy: -94.254 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.229 local terms energy: -80.031446 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -478.391085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.391085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.993055 (E_RNA) where: Base-Base interactions energy: -335.301 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.071 local terms energy: -160.620515 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 17.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -475.280829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.280829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.571631 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.255 local terms energy: -156.758879 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 14.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -380.433994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.433994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276427 (E_RNA) where: Base-Base interactions energy: -253.229 where: short stacking energy: -104.094 Base-Backbone interact. energy: -1.489 local terms energy: -135.558618 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 9.842 (S_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: 86 Temperature: 1.050000 Total energy: -353.416436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.416436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.725377 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -109.060 Base-Backbone interact. energy: -1.175 local terms energy: -133.169454 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 6.309 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -337.052286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.052286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.511631 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -86.592 Base-Backbone interact. energy: -1.581 local terms energy: -119.895452 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -329.263099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922876 (E_RNA) where: Base-Base interactions energy: -227.946 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.341 local terms energy: -113.635760 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 12.660 (S_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: 86 Temperature: 1.200000 Total energy: -264.529174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.338520 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -72.090 Base-Backbone interact. energy: -1.520 local terms energy: -105.663167 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -226.492833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.492833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.888621 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -76.467 Base-Backbone interact. energy: -1.157 local terms energy: -100.726838 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -218.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.717105 (E_RNA) where: Base-Base interactions energy: -148.397 where: short stacking energy: -63.352 Base-Backbone interact. energy: 2.861 local terms energy: -86.181858 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -158.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.698890 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -41.743 Base-Backbone interact. energy: 5.462 local terms energy: -102.102168 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -484.482618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546928 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.013 local terms energy: -155.717760 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 16.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -471.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082323 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.390 local terms energy: -168.924109 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 18.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -386.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.595276 (E_RNA) where: Base-Base interactions energy: -263.005 where: short stacking energy: -115.872 Base-Backbone interact. energy: 0.535 local terms energy: -134.125989 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -342.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.155806 (E_RNA) where: Base-Base interactions energy: -222.035 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.704 local terms energy: -128.416236 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -353.968218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486991 (E_RNA) where: Base-Base interactions energy: -232.339 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.612 local terms energy: -136.535568 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -344.109560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.109560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.307989 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -107.554 Base-Backbone interact. energy: 0.875 local terms energy: -121.953299 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -280.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.933107 (E_RNA) where: Base-Base interactions energy: -182.265 where: short stacking energy: -81.621 Base-Backbone interact. energy: 0.154 local terms energy: -115.299687 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -254.909598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.909598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.742846 (E_RNA) where: Base-Base interactions energy: -153.536 where: short stacking energy: -70.974 Base-Backbone interact. energy: -1.168 local terms energy: -110.038952 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -177.803898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.243264 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.706 local terms energy: -88.150767 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -14.860 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -121.404323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.234967 (E_RNA) where: Base-Base interactions energy: -53.018 where: short stacking energy: -40.883 Base-Backbone interact. energy: 1.748 local terms energy: -80.964832 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -472.553864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.553864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054119 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.075 local terms energy: -157.898348 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 17.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -467.496563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.496563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127948 (E_RNA) where: Base-Base interactions energy: -336.296 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.023 local terms energy: -147.809305 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -382.591888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.591888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.378473 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -115.319 Base-Backbone interact. energy: -0.291 local terms energy: -129.183300 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 7.787 (S_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: 88 Temperature: 1.050000 Total energy: -368.015478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.015478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626221 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.741 local terms energy: -116.598923 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 11.611 (S_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: 88 Temperature: 1.100000 Total energy: -331.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.463451 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.395 local terms energy: -115.570760 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 10.548 (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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -344.922155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142561 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.327 local terms energy: -127.184660 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -252.483112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.483112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.622053 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.917 local terms energy: -113.119732 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -281.473392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.473392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.095992 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.335 local terms energy: -105.459553 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -176.437965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.437965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538280 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -52.686 Base-Backbone interact. energy: -0.259 local terms energy: -96.914851 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -152.468831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.468831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.005234 (E_RNA) where: Base-Base interactions energy: -79.527 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.448 local terms energy: -83.030780 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -473.374513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.737601 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -155.122 Base-Backbone interact. energy: 0.795 local terms energy: -152.180465 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -473.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375587 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -145.413 Base-Backbone interact. energy: 1.798 local terms energy: -152.044466 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 13.445 (S_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: 89 Temperature: 1.000000 Total energy: -375.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642895 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -107.465 Base-Backbone interact. energy: -1.851 local terms energy: -116.856944 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -361.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903587 (E_RNA) where: Base-Base interactions energy: -236.494 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.202 local terms energy: -135.983564 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -329.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.346569 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.178 local terms energy: -125.843136 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 10.153 (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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -328.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.500809 (E_RNA) where: Base-Base interactions energy: -219.982 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.453 local terms energy: -129.066091 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 21.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -235.223186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.223186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222738 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.871 local terms energy: -106.569715 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -268.339373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.339373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.878487 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.318 local terms energy: -103.841881 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -187.471522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.471522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.666186 (E_RNA) where: Base-Base interactions energy: -104.948 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.115 local terms energy: -90.603415 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -120.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.370129 (E_RNA) where: Base-Base interactions energy: -51.439 where: short stacking energy: -36.740 Base-Backbone interact. energy: 0.768 local terms energy: -83.642349 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: 4.838 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -484.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957271 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.032 local terms energy: -161.334806 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 17.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -459.001641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.001641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634096 (E_RNA) where: Base-Base interactions energy: -332.668 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.219 local terms energy: -145.747240 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 19.632 (S_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: 90 Temperature: 1.000000 Total energy: -370.773495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205350 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -109.910 Base-Backbone interact. energy: -1.635 local terms energy: -131.328414 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -371.620321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.620321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685593 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.650 local terms energy: -128.154230 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 7.065 (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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -320.485995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.485995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585586 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -100.808 Base-Backbone interact. energy: -1.564 local terms energy: -119.173711 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 13.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -284.362907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.362907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.215375 (E_RNA) where: Base-Base interactions energy: -181.423 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.399 local terms energy: -113.393192 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 10.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -272.053258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.578291 (E_RNA) where: Base-Base interactions energy: -170.271 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.318 local terms energy: -108.989184 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -263.047435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.047435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.198513 (E_RNA) where: Base-Base interactions energy: -156.176 where: short stacking energy: -76.259 Base-Backbone interact. energy: 1.039 local terms energy: -114.062068 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -164.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.857277 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -65.034 Base-Backbone interact. energy: 0.302 local terms energy: -82.410037 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -188.682574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.560809 (E_RNA) where: Base-Base interactions energy: -94.092 where: short stacking energy: -47.603 Base-Backbone interact. energy: -1.307 local terms energy: -103.161762 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 9.878 (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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -480.551363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926300 (E_RNA) where: Base-Base interactions energy: -334.403 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.162 local terms energy: -163.360925 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -454.200797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.200797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337506 (E_RNA) where: Base-Base interactions energy: -337.786 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.991 local terms energy: -130.560826 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 15.137 (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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -374.761663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.761663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.292341 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -120.253 Base-Backbone interact. energy: 1.062 local terms energy: -128.813084 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 10.531 (S_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: 91 Temperature: 1.050000 Total energy: -354.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.808558 (E_RNA) where: Base-Base interactions energy: -233.413 where: short stacking energy: -98.526 Base-Backbone interact. energy: -1.146 local terms energy: -129.249206 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 9.280 (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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -320.451143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.451143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.414459 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.349 local terms energy: -120.454383 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 11.963 (S_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: 91 Temperature: 1.150000 Total energy: -296.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002551 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.196 local terms energy: -114.300756 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -270.784238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.784238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927667 (E_RNA) where: Base-Base interactions energy: -170.626 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.204 local terms energy: -112.097181 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -266.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043156 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -78.019 Base-Backbone interact. energy: 0.872 local terms energy: -112.168089 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -171.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.327685 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.643 local terms energy: -71.993602 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -195.815253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.815253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.227578 (E_RNA) where: Base-Base interactions energy: -106.498 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.273 local terms energy: -97.456587 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 8.412 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -473.349697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.349697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.436886 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.262 local terms energy: -160.615984 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 19.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -464.328438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.634716 (E_RNA) where: Base-Base interactions energy: -323.936 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.597 local terms energy: -156.102434 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -370.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.838338 (E_RNA) where: Base-Base interactions energy: -246.414 where: short stacking energy: -102.181 Base-Backbone interact. energy: -1.538 local terms energy: -128.886494 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -360.854300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.737704 (E_RNA) where: Base-Base interactions energy: -232.138 where: short stacking energy: -106.956 Base-Backbone interact. energy: -1.689 local terms energy: -135.911051 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -347.771147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.771147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.790743 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.273 local terms energy: -122.778686 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 16.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -308.737145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.737145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.789155 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.524 local terms energy: -113.221238 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 11.052 (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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -267.380141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.380141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.179614 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.052 local terms energy: -115.916515 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -241.102741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967336 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.540 local terms energy: -106.357348 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -181.509778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.509778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.624218 (E_RNA) where: Base-Base interactions energy: -114.302 where: short stacking energy: -47.048 Base-Backbone interact. energy: -2.026 local terms energy: -79.296141 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 14.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -146.156464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.156464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.169592 (E_RNA) where: Base-Base interactions energy: -73.450 where: short stacking energy: -45.905 Base-Backbone interact. energy: -1.829 local terms energy: -79.890175 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -470.358159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.358159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331926 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.220 local terms energy: -155.932557 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 20.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -469.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907062 (E_RNA) where: Base-Base interactions energy: -331.376 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.046 local terms energy: -154.484665 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -370.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206864 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.173 local terms energy: -124.092050 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -361.943409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483832 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -116.461 Base-Backbone interact. energy: 0.218 local terms energy: -144.923686 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 21.540 (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: 93 Temperature: 1.100000 Total energy: -335.166869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392998 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.315 local terms energy: -121.688640 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 14.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -329.241965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.241965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.110954 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -97.718 Base-Backbone interact. energy: 0.077 local terms energy: -113.188450 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 13.869 (S_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: 93 Temperature: 1.200000 Total energy: -261.292266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.112619 (E_RNA) where: Base-Base interactions energy: -162.642 where: short stacking energy: -78.750 Base-Backbone interact. energy: 0.818 local terms energy: -106.288503 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -215.504468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.504468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270901 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -67.868 Base-Backbone interact. energy: -1.014 local terms energy: -94.430609 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 15.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -214.244154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860289 (E_RNA) where: Base-Base interactions energy: -127.716 where: short stacking energy: -65.652 Base-Backbone interact. energy: -1.146 local terms energy: -91.998513 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -151.929371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.929371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.980441 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.114 local terms energy: -94.040934 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -477.993235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.504476 (E_RNA) where: Base-Base interactions energy: -343.074 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.957 local terms energy: -150.473537 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 16.511 (S_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: 94 Temperature: 0.950000 Total energy: -464.292685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.292685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005473 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.070 local terms energy: -152.135874 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 19.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -377.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295872 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -120.166 Base-Backbone interact. energy: -1.196 local terms energy: -140.993654 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 18.389 (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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -368.685982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.963569 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.751 local terms energy: -123.883803 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 9.278 (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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -328.208419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.208419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.983406 (E_RNA) where: Base-Base interactions energy: -212.938 where: short stacking energy: -108.466 Base-Backbone interact. energy: -1.704 local terms energy: -133.340927 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -334.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.429691 (E_RNA) where: Base-Base interactions energy: -212.801 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.338 local terms energy: -131.290376 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 9.834 (S_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: 94 Temperature: 1.200000 Total energy: -273.051962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.051962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954302 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -80.266 Base-Backbone interact. energy: -1.117 local terms energy: -111.007074 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 4.902 (S_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: 94 Temperature: 1.250000 Total energy: -233.267295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.926324 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.818 local terms energy: -91.302154 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -198.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.784380 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.660 local terms energy: -103.682914 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -135.986436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.986436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.734394 (E_RNA) where: Base-Base interactions energy: -60.428 where: short stacking energy: -39.832 Base-Backbone interact. energy: -1.090 local terms energy: -86.216873 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 11.748 (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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -484.912262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052162 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.029 local terms energy: -161.305624 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 18.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -455.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237894 (E_RNA) where: Base-Base interactions energy: -323.587 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.185 local terms energy: -149.466206 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 17.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -384.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.694183 (E_RNA) where: Base-Base interactions energy: -280.755 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.227 local terms energy: -122.712268 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 19.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -369.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.581267 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -105.825 Base-Backbone interact. energy: 0.095 local terms energy: -115.489804 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -319.741387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.741387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.906931 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -97.158 Base-Backbone interact. energy: 0.234 local terms energy: -115.533277 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 12.166 (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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -298.361868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.977675 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -90.204 Base-Backbone interact. energy: 0.478 local terms energy: -117.404668 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -245.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.660297 (E_RNA) where: Base-Base interactions energy: -138.030 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.294 local terms energy: -116.335686 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 8.818 (S_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: 95 Temperature: 1.250000 Total energy: -274.164050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.164050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.696360 (E_RNA) where: Base-Base interactions energy: -176.064 where: short stacking energy: -73.605 Base-Backbone interact. energy: -1.151 local terms energy: -107.482033 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -205.971436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.971436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.254495 (E_RNA) where: Base-Base interactions energy: -132.349 where: short stacking energy: -66.819 Base-Backbone interact. energy: -1.091 local terms energy: -85.815378 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 13.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -131.792535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.792535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.385878 (E_RNA) where: Base-Base interactions energy: -54.769 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.283 local terms energy: -83.333778 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -473.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849853 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -144.223 Base-Backbone interact. energy: 0.102 local terms energy: -159.834142 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -460.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.825106 (E_RNA) where: Base-Base interactions energy: -333.990 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.385 local terms energy: -147.219600 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 20.031 (S_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: 96 Temperature: 1.000000 Total energy: -375.027356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.550384 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.741 local terms energy: -126.307020 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -400.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.697870 (E_RNA) where: Base-Base interactions energy: -287.297 where: short stacking energy: -128.001 Base-Backbone interact. energy: -0.411 local terms energy: -130.989605 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 18.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -339.807247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330836 (E_RNA) where: Base-Base interactions energy: -233.055 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.498 local terms energy: -117.777344 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -300.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646986 (E_RNA) where: Base-Base interactions energy: -207.899 where: short stacking energy: -91.419 Base-Backbone interact. energy: -1.029 local terms energy: -103.719226 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 12.498 (S_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: 96 Temperature: 1.200000 Total energy: -235.254649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.254649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.399169 (E_RNA) where: Base-Base interactions energy: -136.920 where: short stacking energy: -57.728 Base-Backbone interact. energy: 0.394 local terms energy: -110.872637 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 12.145 (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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -226.690235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.690235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.673374 (E_RNA) where: Base-Base interactions energy: -134.077 where: short stacking energy: -52.906 Base-Backbone interact. energy: 1.279 local terms energy: -103.875484 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -136.673344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.673344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.042618 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.681 local terms energy: -83.978659 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: 7.667 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -214.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561606 (E_RNA) where: Base-Base interactions energy: -126.214 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.473 local terms energy: -98.874902 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 10.733 (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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -476.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745532 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.015 local terms energy: -157.527908 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 15.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -461.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.160956 (E_RNA) where: Base-Base interactions energy: -328.612 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.359 local terms energy: -153.190811 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 20.720 (S_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: 97 Temperature: 1.000000 Total energy: -376.638471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.638471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.720549 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.419 local terms energy: -134.719638 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 8.082 (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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -385.015492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.015492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.502002 (E_RNA) where: Base-Base interactions energy: -256.897 where: short stacking energy: -112.175 Base-Backbone interact. energy: -1.661 local terms energy: -143.943942 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 17.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -328.127392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.127392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044096 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -87.861 Base-Backbone interact. energy: 0.998 local terms energy: -134.006213 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -314.193608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732417 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -88.739 Base-Backbone interact. energy: 0.163 local terms energy: -120.576498 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -247.999018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.999018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.661793 (E_RNA) where: Base-Base interactions energy: -158.051 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.393 local terms energy: -100.496613 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -211.947215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.947215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.088420 (E_RNA) where: Base-Base interactions energy: -122.955 where: short stacking energy: -57.262 Base-Backbone interact. energy: 0.464 local terms energy: -97.597483 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -148.094457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.094457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.255951 (E_RNA) where: Base-Base interactions energy: -75.967 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.416 local terms energy: -84.872911 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -134.902553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.902553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.006037 (E_RNA) where: Base-Base interactions energy: -65.504 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.027 local terms energy: -82.474997 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -473.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295063 (E_RNA) where: Base-Base interactions energy: -329.783 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.020 local terms energy: -163.491847 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 20.094 (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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -476.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285477 (E_RNA) where: Base-Base interactions energy: -329.007 where: short stacking energy: -150.807 Base-Backbone interact. energy: -1.103 local terms energy: -163.387835 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -432.439394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.439394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.108079 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -127.412 Base-Backbone interact. energy: 0.108 local terms energy: -146.884633 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -373.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403050 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -99.584 Base-Backbone interact. energy: -1.087 local terms energy: -117.070480 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -326.967047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333534 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -101.075 Base-Backbone interact. energy: -1.514 local terms energy: -129.483474 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -339.642095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.900007 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -101.047 Base-Backbone interact. energy: -1.686 local terms energy: -124.351510 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 9.258 (S_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: 98 Temperature: 1.200000 Total energy: -253.677359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.677359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716319 (E_RNA) where: Base-Base interactions energy: -163.688 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.784 local terms energy: -97.243927 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 8.039 (S_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: 98 Temperature: 1.250000 Total energy: -214.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269760 (E_RNA) where: Base-Base interactions energy: -114.375 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.516 local terms energy: -104.545094 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -197.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.211284 (E_RNA) where: Base-Base interactions energy: -108.907 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.943 local terms energy: -96.360660 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -132.991905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.991905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.722203 (E_RNA) where: Base-Base interactions energy: -77.009 where: short stacking energy: -32.705 Base-Backbone interact. energy: -0.463 local terms energy: -71.250348 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: 9.439 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -479.305080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.305080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978851 (E_RNA) where: Base-Base interactions energy: -333.605 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.004 local terms energy: -163.369942 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 17.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -457.733764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887535 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.437 local terms energy: -155.322961 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -401.690204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.690204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983448 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.459 local terms energy: -138.518645 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 20.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -360.909141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.586223 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -95.550 Base-Backbone interact. energy: 2.510 local terms energy: -128.785079 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 5.677 (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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -331.768250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.768250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158322 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -98.216 Base-Backbone interact. energy: 1.933 local terms energy: -124.860158 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -321.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.992237 (E_RNA) where: Base-Base interactions energy: -203.311 where: short stacking energy: -101.332 Base-Backbone interact. energy: -1.220 local terms energy: -128.448813 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -261.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.249521 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.140 local terms energy: -108.041475 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -236.880381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.858729 (E_RNA) where: Base-Base interactions energy: -150.306 where: short stacking energy: -66.236 Base-Backbone interact. energy: -1.688 local terms energy: -99.865351 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -184.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111567 (E_RNA) where: Base-Base interactions energy: -93.082 where: short stacking energy: -57.150 Base-Backbone interact. energy: 0.102 local terms energy: -101.727914 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -156.128351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.128351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.324577 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -29.065 Base-Backbone interact. energy: -1.423 local terms energy: -84.452484 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -483.966974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.966974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322486 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.064 local terms energy: -161.603612 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 20.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -473.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613387 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -144.667 Base-Backbone interact. energy: 0.051 local terms energy: -154.419613 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 19.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -393.588701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.588701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.119017 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.539 local terms energy: -138.844383 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 21.530 (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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -354.842270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862886 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -106.268 Base-Backbone interact. energy: -1.107 local terms energy: -116.542951 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -342.077416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.915295 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.089 local terms energy: -121.994817 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -321.029946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.906906 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.058 local terms energy: -113.561374 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -255.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.698819 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.476 local terms energy: -106.450971 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 9.049 (S_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: 100 Temperature: 1.250000 Total energy: -275.902325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.902325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.612682 (E_RNA) where: Base-Base interactions energy: -187.648 where: short stacking energy: -83.887 Base-Backbone interact. energy: 1.013 local terms energy: -101.184591 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -186.500035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.500035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.208193 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.263 local terms energy: -95.627133 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -187.270457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.270457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.827739 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -42.513 Base-Backbone interact. energy: -2.412 local terms energy: -90.501015 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 12.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -471.353888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310524 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.285 local terms energy: -149.448699 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 21.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -464.612780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.612780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322230 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.176 local terms energy: -147.737885 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 18.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -444.096085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.096085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.900819 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.530 local terms energy: -143.429064 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 16.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -347.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.476669 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.390 local terms energy: -125.238095 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 8.148 (S_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: 101 Temperature: 1.100000 Total energy: -364.782111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.782111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502894 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.315 local terms energy: -143.170980 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 12.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -331.753007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.345310 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.705 local terms energy: -130.177992 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 11.592 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -219.494106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.407262 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.261 local terms energy: -84.912116 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -286.187392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.187392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.612012 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.216 local terms energy: -113.212494 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -186.286073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.286073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.350131 (E_RNA) where: Base-Base interactions energy: -102.553 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.345 local terms energy: -92.451493 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -125.555892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.414054 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.934 local terms energy: -82.469987 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -475.288251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.288251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.270894 (E_RNA) where: Base-Base interactions energy: -343.158 where: short stacking energy: -148.393 Base-Backbone interact. energy: -1.102 local terms energy: -148.011731 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 16.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -465.626002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905719 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.393 local terms energy: -154.738450 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 15.280 (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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -448.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604866 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.249 local terms energy: -143.256977 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 14.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -348.796337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.058495 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.438 local terms energy: -123.411174 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 8.262 (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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -375.167938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113114 (E_RNA) where: Base-Base interactions energy: -248.743 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.607 local terms energy: -135.762707 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -346.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.241068 (E_RNA) where: Base-Base interactions energy: -237.945 where: short stacking energy: -111.215 Base-Backbone interact. energy: -0.962 local terms energy: -119.334665 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -281.927778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.927778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.729584 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -85.454 Base-Backbone interact. energy: -1.011 local terms energy: -109.462399 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -224.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.243152 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.905 local terms energy: -94.778652 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -168.384783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.384783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.765688 (E_RNA) where: Base-Base interactions energy: -71.595 where: short stacking energy: -41.832 Base-Backbone interact. energy: -1.610 local terms energy: -102.560697 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -2.970 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -138.449669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.449669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.441306 (E_RNA) where: Base-Base interactions energy: -79.393 where: short stacking energy: -43.778 Base-Backbone interact. energy: 0.298 local terms energy: -72.345757 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 12.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -480.314868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.314868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.731420 (E_RNA) where: Base-Base interactions energy: -341.570 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.019 local terms energy: -157.142778 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 18.417 (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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -455.331130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.331130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136801 (E_RNA) where: Base-Base interactions energy: -325.462 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.487 local terms energy: -146.059846 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 15.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -459.189962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911734 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.002 local terms energy: -153.021335 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 21.722 (S_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: 103 Temperature: 1.050000 Total energy: -384.509532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244976 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.528 local terms energy: -136.195321 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -335.492187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.492187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.863310 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.194 local terms energy: -111.199110 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -324.418710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.418710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182942 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.849 local terms energy: -120.195731 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 9.764 (S_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: 103 Temperature: 1.200000 Total energy: -281.924778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353646 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -73.501 Base-Backbone interact. energy: 0.016 local terms energy: -106.395255 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 14.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -234.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.233522 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -82.115 Base-Backbone interact. energy: -1.472 local terms energy: -100.755767 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -167.212577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.212577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.698805 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -44.763 Base-Backbone interact. energy: 0.702 local terms energy: -99.547234 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -148.300486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.300486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.447240 (E_RNA) where: Base-Base interactions energy: -88.701 where: short stacking energy: -46.927 Base-Backbone interact. energy: -1.279 local terms energy: -75.466855 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 17.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -463.634958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756209 (E_RNA) where: Base-Base interactions energy: -332.330 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.063 local terms energy: -150.363033 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 19.121 (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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -453.160628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.160628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495145 (E_RNA) where: Base-Base interactions energy: -319.470 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.083 local terms energy: -151.941936 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 18.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -455.020398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.020398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.705485 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.002 local terms energy: -154.673039 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 19.685 (S_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: 104 Temperature: 1.050000 Total energy: -370.138100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.138100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.898751 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.582 local terms energy: -122.586130 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -342.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371780 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.789 local terms energy: -128.951926 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -329.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.022244 (E_RNA) where: Base-Base interactions energy: -218.958 where: short stacking energy: -106.407 Base-Backbone interact. energy: 0.659 local terms energy: -122.722941 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -249.791289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.791289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.515796 (E_RNA) where: Base-Base interactions energy: -163.088 where: short stacking energy: -78.192 Base-Backbone interact. energy: 0.895 local terms energy: -105.733274 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -171.251865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.251865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.571531 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -49.935 Base-Backbone interact. energy: 0.651 local terms energy: -90.139765 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -147.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.389356 (E_RNA) where: Base-Base interactions energy: -92.054 where: short stacking energy: -34.507 Base-Backbone interact. energy: -0.592 local terms energy: -66.742913 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -136.125330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.125330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.559146 (E_RNA) where: Base-Base interactions energy: -60.585 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.062 local terms energy: -90.911615 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -480.478689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452899 (E_RNA) where: Base-Base interactions energy: -343.832 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.004 local terms energy: -156.617518 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 19.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -465.236234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.401778 (E_RNA) where: Base-Base interactions energy: -338.859 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.688 local terms energy: -146.854232 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 21.166 (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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -460.251208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.251208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790421 (E_RNA) where: Base-Base interactions energy: -323.597 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.024 local terms energy: -152.169099 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 15.539 (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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -368.362351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.362351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.138421 (E_RNA) where: Base-Base interactions energy: -256.992 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.741 local terms energy: -120.405257 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 9.776 (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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -346.305642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.305642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.434054 (E_RNA) where: Base-Base interactions energy: -223.680 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.678 local terms energy: -132.076931 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -302.067288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.666021 (E_RNA) where: Base-Base interactions energy: -195.556 where: short stacking energy: -91.571 Base-Backbone interact. energy: 0.735 local terms energy: -118.047198 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -292.214325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.214325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.662202 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -90.083 Base-Backbone interact. energy: -1.235 local terms energy: -95.022320 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -172.217852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.217852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.326793 (E_RNA) where: Base-Base interactions energy: -111.042 where: short stacking energy: -45.866 Base-Backbone interact. energy: -1.032 local terms energy: -75.253351 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -202.519184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.519184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.183236 (E_RNA) where: Base-Base interactions energy: -98.977 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.794 local terms energy: -111.411866 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -161.371629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.371629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.947970 (E_RNA) where: Base-Base interactions energy: -84.177 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.721 local terms energy: -90.049858 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 13.576 (S_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: 106 Temperature: 0.900000 Total energy: -470.530244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.530244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.197378 (E_RNA) where: Base-Base interactions energy: -329.771 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.012 local terms energy: -157.415190 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 16.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -456.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429099 (E_RNA) where: Base-Base interactions energy: -322.229 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.004 local terms energy: -154.186832 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 17.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -453.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.940375 (E_RNA) where: Base-Base interactions energy: -319.091 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.312 local terms energy: -151.537261 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 17.017 (S_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: 106 Temperature: 1.050000 Total energy: -392.960902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915707 (E_RNA) where: Base-Base interactions energy: -265.290 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.420 local terms energy: -135.206079 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -353.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.941969 (E_RNA) where: Base-Base interactions energy: -228.290 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.852 local terms energy: -131.800699 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -311.836911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.836911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.757469 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -96.580 Base-Backbone interact. energy: -1.632 local terms energy: -115.909032 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -319.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.601190 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.817 local terms energy: -111.183101 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -176.860248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.860248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.240624 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -46.102 Base-Backbone interact. energy: -2.616 local terms energy: -92.259938 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -199.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.440253 (E_RNA) where: Base-Base interactions energy: -115.540 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.362 local terms energy: -90.538144 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -128.958510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.958510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.250114 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -36.124 Base-Backbone interact. energy: 0.984 local terms energy: -74.133616 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: 6.476 Dist. restrs. and SS energy: 11.292 (S_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: 107 Temperature: 0.900000 Total energy: -479.154945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438472 (E_RNA) where: Base-Base interactions energy: -345.063 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.009 local terms energy: -154.366494 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 20.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -464.626208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.626208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157695 (E_RNA) where: Base-Base interactions energy: -331.094 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.491 local terms energy: -153.573129 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 20.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -446.940067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.599677 (E_RNA) where: Base-Base interactions energy: -322.065 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.538 local terms energy: -145.996131 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 21.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -387.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617562 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.789 local terms energy: -128.100751 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -344.209021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.209021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908323 (E_RNA) where: Base-Base interactions energy: -231.382 where: short stacking energy: -102.244 Base-Backbone interact. energy: -1.322 local terms energy: -120.203584 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 8.699 (S_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: 107 Temperature: 1.150000 Total energy: -321.184171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685343 (E_RNA) where: Base-Base interactions energy: -215.948 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.014 local terms energy: -118.724182 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 13.501 (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: 107 Temperature: 1.200000 Total energy: -293.671738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.202516 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -93.794 Base-Backbone interact. energy: 1.323 local terms energy: -104.874624 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -233.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.460582 (E_RNA) where: Base-Base interactions energy: -128.381 where: short stacking energy: -55.243 Base-Backbone interact. energy: 0.182 local terms energy: -112.261464 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -9.941 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -154.005752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.005752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.583028 (E_RNA) where: Base-Base interactions energy: -78.720 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.903 local terms energy: -85.960451 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -182.944328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.944328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.555495 (E_RNA) where: Base-Base interactions energy: -116.255 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.593 local terms energy: -78.707671 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 12.611 (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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -472.731271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.056978 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.010 local terms energy: -152.928112 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 20.326 (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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -459.578095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.578095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.431903 (E_RNA) where: Base-Base interactions energy: -322.675 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.061 local terms energy: -154.696034 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -430.736247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.736247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.894042 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -116.859 Base-Backbone interact. energy: 0.462 local terms energy: -138.372577 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 18.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -373.144611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.418979 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -115.884 Base-Backbone interact. energy: 0.183 local terms energy: -112.194974 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -340.689499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.689499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.559821 (E_RNA) where: Base-Base interactions energy: -221.822 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.692 local terms energy: -124.046466 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 5.870 (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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -338.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.659960 (E_RNA) where: Base-Base interactions energy: -224.708 where: short stacking energy: -99.794 Base-Backbone interact. energy: -1.309 local terms energy: -121.642826 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -264.818016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.735626 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -82.372 Base-Backbone interact. energy: -0.460 local terms energy: -108.641382 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 11.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -227.646754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.646754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.415351 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.405 local terms energy: -99.215855 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -170.164448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.164448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.794143 (E_RNA) where: Base-Base interactions energy: -92.907 where: short stacking energy: -50.494 Base-Backbone interact. energy: -0.951 local terms energy: -83.935800 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -119.820896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.820896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.335256 (E_RNA) where: Base-Base interactions energy: -48.809 where: short stacking energy: -19.496 Base-Backbone interact. energy: 0.448 local terms energy: -83.973510 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -478.432676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.432676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537592 (E_RNA) where: Base-Base interactions energy: -337.099 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.195 local terms energy: -157.243557 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 16.105 (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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -464.561018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.949483 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.017 local terms energy: -143.278961 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 18.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -443.335706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.676688 (E_RNA) where: Base-Base interactions energy: -320.870 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.473 local terms energy: -137.333214 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 15.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -379.277241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.464156 (E_RNA) where: Base-Base interactions energy: -267.892 where: short stacking energy: -106.489 Base-Backbone interact. energy: 0.969 local terms energy: -119.812370 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -323.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.392740 (E_RNA) where: Base-Base interactions energy: -208.104 where: short stacking energy: -95.500 Base-Backbone interact. energy: 0.682 local terms energy: -123.970160 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 7.961 (S_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: 109 Temperature: 1.150000 Total energy: -332.821574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.821574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.657825 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.779 local terms energy: -118.002234 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 12.836 (S_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: 109 Temperature: 1.200000 Total energy: -246.509317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.509317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.114542 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -77.860 Base-Backbone interact. energy: 0.938 local terms energy: -118.823804 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -218.362737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464862 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.518 local terms energy: -113.400992 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -184.286284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.286284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.691860 (E_RNA) where: Base-Base interactions energy: -97.750 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.444 local terms energy: -93.497892 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -138.033270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.085757 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -38.885 Base-Backbone interact. energy: -0.399 local terms energy: -86.992180 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 12.052 (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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -471.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152393 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.420 local terms energy: -151.811215 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -463.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502328 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -135.618 Base-Backbone interact. energy: -0.245 local terms energy: -159.196805 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -437.276817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.276817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.592671 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -127.059 Base-Backbone interact. energy: 0.102 local terms energy: -132.116263 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -357.883913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.883913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638872 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -101.601 Base-Backbone interact. energy: 0.121 local terms energy: -124.396277 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -345.822600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.822600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.720452 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.158 local terms energy: -128.158284 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 15.898 (S_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: 110 Temperature: 1.150000 Total energy: -334.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.195935 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.551 local terms energy: -118.799340 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -265.597981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443337 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -78.345 Base-Backbone interact. energy: 1.910 local terms energy: -109.201988 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -212.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.977805 (E_RNA) where: Base-Base interactions energy: -127.191 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.426 local terms energy: -93.361214 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -194.119019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.344141 (E_RNA) where: Base-Base interactions energy: -111.338 where: short stacking energy: -50.059 Base-Backbone interact. energy: -0.427 local terms energy: -88.611966 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -172.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.841664 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.909 local terms energy: -96.117904 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 10.787 (S_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: 111 Temperature: 0.900000 Total energy: -469.627187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.627187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050941 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.001 local terms energy: -159.557010 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -472.279123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.279123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343462 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.001 local terms energy: -160.938080 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 17.064 (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: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -444.886432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.886432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191535 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.438 local terms energy: -147.752209 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 18.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -375.838968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.845992 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.560 local terms energy: -128.786701 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -321.744618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.744618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.814594 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -91.397 Base-Backbone interact. energy: 0.201 local terms energy: -113.902762 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 7.070 (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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -293.737457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.846170 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -78.304 Base-Backbone interact. energy: 0.206 local terms energy: -124.462958 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -320.664663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.664663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.599376 (E_RNA) where: Base-Base interactions energy: -208.484 where: short stacking energy: -92.902 Base-Backbone interact. energy: 0.289 local terms energy: -124.404222 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -244.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689285 (E_RNA) where: Base-Base interactions energy: -150.981 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.210 local terms energy: -101.498166 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -167.989386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.989386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.049083 (E_RNA) where: Base-Base interactions energy: -107.788 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.482 local terms energy: -68.316200 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -172.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.177717 (E_RNA) where: Base-Base interactions energy: -88.730 where: short stacking energy: -58.621 Base-Backbone interact. energy: 2.560 local terms energy: -92.007346 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -481.353022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.787389 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.003 local terms energy: -161.179934 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 17.434 (S_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: 112 Temperature: 0.950000 Total energy: -470.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069812 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.059 local terms energy: -153.586028 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -447.781112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.685750 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -124.434 Base-Backbone interact. energy: 0.056 local terms energy: -135.255309 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 17.905 (S_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: 112 Temperature: 1.050000 Total energy: -374.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.160891 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -111.530 Base-Backbone interact. energy: -1.157 local terms energy: -120.966447 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -302.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964299 (E_RNA) where: Base-Base interactions energy: -195.291 where: short stacking energy: -94.180 Base-Backbone interact. energy: 0.775 local terms energy: -115.582782 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -328.434129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.434129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.480541 (E_RNA) where: Base-Base interactions energy: -228.035 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.878 local terms energy: -105.394093 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -266.195977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.195977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.257659 (E_RNA) where: Base-Base interactions energy: -173.287 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.507 local terms energy: -103.463786 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -275.827537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.827537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.670651 (E_RNA) where: Base-Base interactions energy: -190.759 where: short stacking energy: -85.726 Base-Backbone interact. energy: 0.512 local terms energy: -94.424418 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -173.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.992892 (E_RNA) where: Base-Base interactions energy: -106.094 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.956 local terms energy: -80.943268 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -149.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.124070 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -36.092 Base-Backbone interact. energy: 0.014 local terms energy: -75.898424 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 5.839 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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -474.747711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.414503 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.016 local terms energy: -161.146404 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -465.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388789 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.706 local terms energy: -146.174835 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -436.980299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.980299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.860194 (E_RNA) where: Base-Base interactions energy: -318.621 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.422 local terms energy: -135.857392 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 17.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -380.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224148 (E_RNA) where: Base-Base interactions energy: -262.109 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.957 local terms energy: -125.157995 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 8.005 (S_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: 113 Temperature: 1.100000 Total energy: -310.184591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.184591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.544180 (E_RNA) where: Base-Base interactions energy: -200.515 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.362 local terms energy: -120.667326 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -329.634221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.296289 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -100.110 Base-Backbone interact. energy: -3.598 local terms energy: -120.398842 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -270.651403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.651403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059705 (E_RNA) where: Base-Base interactions energy: -174.174 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.367 local terms energy: -106.518797 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 10.408 (S_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: 113 Temperature: 1.250000 Total energy: -238.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.248150 (E_RNA) where: Base-Base interactions energy: -141.736 where: short stacking energy: -62.880 Base-Backbone interact. energy: 0.740 local terms energy: -107.252138 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -176.281256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.809652 (E_RNA) where: Base-Base interactions energy: -93.162 where: short stacking energy: -59.357 Base-Backbone interact. energy: 0.123 local terms energy: -87.770481 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -8.338 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: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -148.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.956880 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -51.900 Base-Backbone interact. energy: 0.212 local terms energy: -88.415613 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -474.294008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.294008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687857 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -145.308 Base-Backbone interact. energy: 2.443 local terms energy: -158.646696 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 16.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -469.017071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.160038 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.973 local terms energy: -151.439680 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 17.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -437.123270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.123270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.541029 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.304 local terms energy: -135.035909 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 17.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -374.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386584 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -109.049 Base-Backbone interact. energy: -1.297 local terms energy: -139.433872 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -297.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.117033 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -85.835 Base-Backbone interact. energy: 1.011 local terms energy: -114.296302 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -312.645268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.645268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.966425 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -93.178 Base-Backbone interact. energy: -1.605 local terms energy: -110.120794 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -27.366 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -265.546926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.546926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.382941 (E_RNA) where: Base-Base interactions energy: -155.011 where: short stacking energy: -82.825 Base-Backbone interact. energy: 0.027 local terms energy: -124.398844 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -241.182619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.182619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.077546 (E_RNA) where: Base-Base interactions energy: -134.361 where: short stacking energy: -80.136 Base-Backbone interact. energy: 0.600 local terms energy: -116.316585 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -139.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.659755 (E_RNA) where: Base-Base interactions energy: -63.806 where: short stacking energy: -44.864 Base-Backbone interact. energy: 1.397 local terms energy: -85.250896 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -124.248670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.815557 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -31.484 Base-Backbone interact. energy: -0.295 local terms energy: -81.918100 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -484.732615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.840544 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.026 local terms energy: -164.126057 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -474.015292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307915 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.636 local terms energy: -152.182486 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 18.293 (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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -432.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.940888 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -119.203 Base-Backbone interact. energy: -1.158 local terms energy: -126.481247 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 13.565 (S_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: 1.050000 Total energy: -386.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.869232 (E_RNA) where: Base-Base interactions energy: -266.068 where: short stacking energy: -98.423 Base-Backbone interact. energy: -1.666 local terms energy: -128.135467 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -328.397180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.397180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801911 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.283 local terms energy: -134.421680 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 13.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -279.954461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.712557 (E_RNA) where: Base-Base interactions energy: -189.152 where: short stacking energy: -73.040 Base-Backbone interact. energy: -0.302 local terms energy: -99.258908 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -263.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.289342 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -72.329 Base-Backbone interact. energy: 1.888 local terms energy: -108.460413 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 6.772 (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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -161.843288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.781181 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.052 local terms energy: -91.785297 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -212.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.362243 (E_RNA) where: Base-Base interactions energy: -120.789 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.162 local terms energy: -102.411888 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -141.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.568827 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.274 local terms energy: -94.821207 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 12.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -483.195038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.753414 (E_RNA) where: Base-Base interactions energy: -338.107 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.011 local terms energy: -162.635435 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -466.389093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823436 (E_RNA) where: Base-Base interactions energy: -332.789 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.076 local terms energy: -148.958088 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -436.854432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.854432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579801 (E_RNA) where: Base-Base interactions energy: -309.996 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.352 local terms energy: -142.232156 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 15.725 (S_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: 1.050000 Total energy: -381.436060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.436060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477189 (E_RNA) where: Base-Base interactions energy: -267.256 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.434 local terms energy: -122.787186 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -324.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852648 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.449 local terms energy: -115.654548 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -319.266311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928304 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -93.090 Base-Backbone interact. energy: -1.545 local terms energy: -127.121380 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -269.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.037512 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -74.529 Base-Backbone interact. energy: -1.565 local terms energy: -114.416716 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -159.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.169699 (E_RNA) where: Base-Base interactions energy: -73.312 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.246 local terms energy: -101.259679 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -131.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.761730 (E_RNA) where: Base-Base interactions energy: -44.886 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.944 local terms energy: -93.931013 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -162.173556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.173556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.841372 (E_RNA) where: Base-Base interactions energy: -87.648 where: short stacking energy: -43.754 Base-Backbone interact. energy: -1.162 local terms energy: -78.031187 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -491.639355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200428 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.160 local terms energy: -160.300047 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -468.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468438 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.441 local terms energy: -152.579893 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 16.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -441.353111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.353111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.029080 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.242 local terms energy: -142.754092 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -387.307569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.742068 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.892 local terms energy: -124.800347 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -292.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130608 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.304 local terms energy: -106.016032 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -307.995488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.404920 (E_RNA) where: Base-Base interactions energy: -214.224 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.202 local terms energy: -105.979526 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -265.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.233343 (E_RNA) where: Base-Base interactions energy: -164.800 where: short stacking energy: -81.242 Base-Backbone interact. energy: 0.894 local terms energy: -111.327520 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 9.920 (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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -181.714877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.786578 (E_RNA) where: Base-Base interactions energy: -107.025 where: short stacking energy: -45.821 Base-Backbone interact. energy: -2.898 local terms energy: -81.863797 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -172.741386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.741386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.320178 (E_RNA) where: Base-Base interactions energy: -87.703 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.330 local terms energy: -96.287635 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -174.879047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.620027 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -44.759 Base-Backbone interact. energy: -0.811 local terms energy: -91.651053 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -9.187 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -481.872657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.872657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379454 (E_RNA) where: Base-Base interactions energy: -341.477 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.437 local terms energy: -154.465612 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -469.883072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.883072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815059 (E_RNA) where: Base-Base interactions energy: -324.663 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.040 local terms energy: -163.111860 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 17.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -425.300523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.300523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162807 (E_RNA) where: Base-Base interactions energy: -300.702 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.559 local terms energy: -139.901522 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 15.862 (S_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: 118 Temperature: 1.050000 Total energy: -359.459424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.459424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197415 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.583 local terms energy: -124.469395 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -332.661648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.661648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389585 (E_RNA) where: Base-Base interactions energy: -219.539 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.562 local terms energy: -123.289378 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -269.325254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412659 (E_RNA) where: Base-Base interactions energy: -177.617 where: short stacking energy: -84.992 Base-Backbone interact. energy: 0.130 local terms energy: -102.926138 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 11.087 (S_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: 118 Temperature: 1.200000 Total energy: -308.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.773131 (E_RNA) where: Base-Base interactions energy: -211.277 where: short stacking energy: -83.443 Base-Backbone interact. energy: -0.326 local terms energy: -104.170263 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -195.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.646618 (E_RNA) where: Base-Base interactions energy: -110.375 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.294 local terms energy: -94.977072 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -143.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.149042 (E_RNA) where: Base-Base interactions energy: -61.304 where: short stacking energy: -33.388 Base-Backbone interact. energy: 0.944 local terms energy: -90.789395 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -180.358109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.358109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.499755 (E_RNA) where: Base-Base interactions energy: -91.035 where: short stacking energy: -52.417 Base-Backbone interact. energy: 0.064 local terms energy: -101.528295 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 12.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -481.321522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.321522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817460 (E_RNA) where: Base-Base interactions energy: -343.039 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.064 local terms energy: -154.714572 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 16.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -424.666125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.666125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204966 (E_RNA) where: Base-Base interactions energy: -316.644 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.679 local terms energy: -121.881563 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -465.418252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266937 (E_RNA) where: Base-Base interactions energy: -333.373 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.496 local terms energy: -149.397987 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 17.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -353.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.817054 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.770 local terms energy: -135.733309 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -352.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.274977 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.503 local terms energy: -118.488925 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -335.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.934348 (E_RNA) where: Base-Base interactions energy: -227.002 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.386 local terms energy: -124.546712 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 16.646 (S_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: 119 Temperature: 1.200000 Total energy: -300.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811153 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -83.561 Base-Backbone interact. energy: -1.086 local terms energy: -120.201432 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -23.787 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: 119 Temperature: 1.250000 Total energy: -183.127355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.127355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420943 (E_RNA) where: Base-Base interactions energy: -82.941 where: short stacking energy: -59.168 Base-Backbone interact. energy: 3.800 local terms energy: -112.279270 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -149.590426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.590426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.324210 (E_RNA) where: Base-Base interactions energy: -78.986 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.704 local terms energy: -79.634098 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -161.824619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.824619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.389989 (E_RNA) where: Base-Base interactions energy: -97.306 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.597 local terms energy: -80.486984 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 16.565 (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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -487.028932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.973037 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.022 local terms energy: -157.335444 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -433.090324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.090324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.222050 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.141 local terms energy: -143.354136 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -459.543817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.543817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.545978 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.072 local terms energy: -147.102061 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 19.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -369.628061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.628061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785827 (E_RNA) where: Base-Base interactions energy: -246.701 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.704 local terms energy: -132.381153 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 10.158 (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: 120 Temperature: 1.100000 Total energy: -359.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801496 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.700 local terms energy: -120.850500 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -315.636306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.580304 (E_RNA) where: Base-Base interactions energy: -217.178 where: short stacking energy: -84.289 Base-Backbone interact. energy: 0.256 local terms energy: -103.658102 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 4.944 (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: 120 Temperature: 1.200000 Total energy: -275.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546004 (E_RNA) where: Base-Base interactions energy: -173.152 where: short stacking energy: -77.565 Base-Backbone interact. energy: -1.301 local terms energy: -108.092840 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -200.914670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.914670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142596 (E_RNA) where: Base-Base interactions energy: -123.884 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.971 local terms energy: -87.287718 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -149.580428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.580428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.851092 (E_RNA) where: Base-Base interactions energy: -68.167 where: short stacking energy: -41.391 Base-Backbone interact. energy: 0.533 local terms energy: -90.918721 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -145.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.374641 (E_RNA) where: Base-Base interactions energy: -77.925 where: short stacking energy: -37.459 Base-Backbone interact. energy: 1.546 local terms energy: -77.995273 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 7.136 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -481.171624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.171624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611203 (E_RNA) where: Base-Base interactions energy: -339.949 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.117 local terms energy: -160.544605 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 19.440 (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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -468.547507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.547507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980468 (E_RNA) where: Base-Base interactions energy: -334.861 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.020 local terms energy: -153.099063 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 19.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -427.665402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.665402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.388456 (E_RNA) where: Base-Base interactions energy: -315.689 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.256 local terms energy: -125.444063 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -361.139163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.139163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.722767 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.861 local terms energy: -130.142556 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -356.723533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.723533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.566146 (E_RNA) where: Base-Base interactions energy: -234.088 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.879 local terms energy: -130.599378 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -305.073698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553364 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.590 local terms energy: -117.613301 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -20.953 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -304.123575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.123575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.321266 (E_RNA) where: Base-Base interactions energy: -208.681 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.180 local terms energy: -105.461125 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -211.251374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.251374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118981 (E_RNA) where: Base-Base interactions energy: -133.444 where: short stacking energy: -64.989 Base-Backbone interact. energy: -1.033 local terms energy: -88.641749 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -155.311849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.311849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.869543 (E_RNA) where: Base-Base interactions energy: -88.434 where: short stacking energy: -39.321 Base-Backbone interact. energy: 1.072 local terms energy: -78.508320 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -159.656083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.656083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.919230 (E_RNA) where: Base-Base interactions energy: -85.668 where: short stacking energy: -41.946 Base-Backbone interact. energy: -2.126 local terms energy: -78.125542 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -483.212856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.098413 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.160 local terms energy: -159.473306 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 14.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -467.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.052476 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.009 local terms energy: -164.958510 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -381.078668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.376611 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.317 local terms energy: -133.009995 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 5.298 (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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -410.385423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.385423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.708509 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.535 local terms energy: -136.654037 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 18.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -346.679675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264334 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.788 local terms energy: -122.985888 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -299.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.257562 (E_RNA) where: Base-Base interactions energy: -201.459 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.531 local terms energy: -106.267255 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -300.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.929248 (E_RNA) where: Base-Base interactions energy: -192.827 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.770 local terms energy: -117.059987 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -201.608598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.809453 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.179 local terms energy: -98.548893 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -182.284737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.284737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723371 (E_RNA) where: Base-Base interactions energy: -103.984 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.829 local terms energy: -85.910602 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -142.361674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.361674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.606616 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -39.858 Base-Backbone interact. energy: 0.953 local terms energy: -98.495259 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 16.245 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -478.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.119896 (E_RNA) where: Base-Base interactions energy: -336.343 where: short stacking energy: -143.991 Base-Backbone interact. energy: 1.156 local terms energy: -161.932530 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 18.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -478.671717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.671717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394985 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.290 local terms energy: -163.392142 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 18.723 (S_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: 1.000000 Total energy: -376.980303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652745 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.933 local terms energy: -126.852594 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -408.226210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.226210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.425200 (E_RNA) where: Base-Base interactions energy: -290.901 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.097 local terms energy: -133.427717 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 16.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -330.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.336393 (E_RNA) where: Base-Base interactions energy: -234.637 where: short stacking energy: -86.314 Base-Backbone interact. energy: 0.794 local terms energy: -109.493114 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -302.991029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.991029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602647 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -83.261 Base-Backbone interact. energy: -1.712 local terms energy: -113.481716 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 16.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -262.735610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.508089 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -72.317 Base-Backbone interact. energy: 1.178 local terms energy: -121.603978 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -213.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.601239 (E_RNA) where: Base-Base interactions energy: -116.571 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.543 local terms energy: -104.486790 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -183.226322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.226322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.684994 (E_RNA) where: Base-Base interactions energy: -109.508 where: short stacking energy: -57.421 Base-Backbone interact. energy: -0.993 local terms energy: -83.183858 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -164.298253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.298253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.215226 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.275 local terms energy: -83.589992 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -478.525527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.525527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063472 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.003 local terms energy: -151.733945 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 20.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -472.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033200 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.068 local terms energy: -163.165614 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 18.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -403.700336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.700336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760626 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.491 local terms energy: -127.434805 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 17.060 (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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -369.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.282275 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.763 local terms energy: -129.435076 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -338.885703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.885703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.170575 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.176 local terms energy: -130.571215 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 8.285 (S_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: 124 Temperature: 1.150000 Total energy: -304.758680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.260671 (E_RNA) where: Base-Base interactions energy: -202.878 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.365 local terms energy: -112.280629 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -285.393817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.430082 (E_RNA) where: Base-Base interactions energy: -184.618 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.821 local terms energy: -109.991562 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 10.036 (S_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: 124 Temperature: 1.250000 Total energy: -212.766928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.766928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.466485 (E_RNA) where: Base-Base interactions energy: -134.246 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.313 local terms energy: -87.907398 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -187.929805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.929805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.898169 (E_RNA) where: Base-Base interactions energy: -113.209 where: short stacking energy: -59.848 Base-Backbone interact. energy: -2.574 local terms energy: -81.050261 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -154.417428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.417428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.869757 (E_RNA) where: Base-Base interactions energy: -82.793 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.923 local terms energy: -86.153373 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 15.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -475.495549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674875 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.281 local terms energy: -158.329132 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 19.179 (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: 125 Temperature: 0.950000 Total energy: -467.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.958796 (E_RNA) where: Base-Base interactions energy: -331.289 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.084 local terms energy: -156.585547 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 20.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -422.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.409522 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.066 local terms energy: -129.949862 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 18.940 (S_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: 125 Temperature: 1.050000 Total energy: -369.585789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.585789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.594153 (E_RNA) where: Base-Base interactions energy: -251.155 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.418 local terms energy: -125.703545 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -315.546220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.056134 (E_RNA) where: Base-Base interactions energy: -211.205 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.902 local terms energy: -109.949731 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 6.510 (S_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: 125 Temperature: 1.150000 Total energy: -327.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.662178 (E_RNA) where: Base-Base interactions energy: -215.752 where: short stacking energy: -106.071 Base-Backbone interact. energy: 0.038 local terms energy: -123.947484 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 11.792 (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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -274.784480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.784480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.325374 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -73.701 Base-Backbone interact. energy: 0.125 local terms energy: -109.791571 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -217.739976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.739976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.162992 (E_RNA) where: Base-Base interactions energy: -149.716 where: short stacking energy: -75.284 Base-Backbone interact. energy: 0.383 local terms energy: -83.830137 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 15.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -156.967729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.967729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.450208 (E_RNA) where: Base-Base interactions energy: -82.204 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.695 local terms energy: -82.551960 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -157.760963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.760963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.065277 (E_RNA) where: Base-Base interactions energy: -87.756 where: short stacking energy: -66.115 Base-Backbone interact. energy: -1.099 local terms energy: -87.210271 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 18.304 (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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -469.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.832863 (E_RNA) where: Base-Base interactions energy: -333.154 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.002 local terms energy: -154.676614 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 18.774 (S_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: 126 Temperature: 0.950000 Total energy: -461.106526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453123 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -149.072 Base-Backbone interact. energy: 0.145 local terms energy: -146.853821 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -425.063643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.063643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.195673 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.922 local terms energy: -136.636832 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 14.132 (S_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: 126 Temperature: 1.050000 Total energy: -380.842796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.842796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946351 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.649 local terms energy: -129.071330 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -346.935532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.935532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175785 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.121 local terms energy: -124.592799 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 16.240 (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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -294.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407675 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -77.021 Base-Backbone interact. energy: -1.021 local terms energy: -99.508432 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 11.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -236.264553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.000722 (E_RNA) where: Base-Base interactions energy: -151.776 where: short stacking energy: -58.299 Base-Backbone interact. energy: -1.271 local terms energy: -91.982470 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -211.418477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.418477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.190343 (E_RNA) where: Base-Base interactions energy: -130.842 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.948 local terms energy: -89.399879 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -172.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.746916 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.301 local terms energy: -99.232399 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -149.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.560962 (E_RNA) where: Base-Base interactions energy: -84.253 where: short stacking energy: -38.164 Base-Backbone interact. energy: -0.544 local terms energy: -75.901903 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -479.495052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.495052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517034 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.290 local terms energy: -151.724935 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 19.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -462.851067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.851067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.809385 (E_RNA) where: Base-Base interactions energy: -323.669 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.343 local terms energy: -156.797201 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 17.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -420.474265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.474265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042269 (E_RNA) where: Base-Base interactions energy: -289.799 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.374 local terms energy: -141.868413 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -388.964143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.704721 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.570 local terms energy: -133.207810 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -368.061992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.061992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437004 (E_RNA) where: Base-Base interactions energy: -251.769 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.278 local terms energy: -128.389465 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 12.375 (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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -319.077037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.077037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.898298 (E_RNA) where: Base-Base interactions energy: -201.113 where: short stacking energy: -79.102 Base-Backbone interact. energy: -1.708 local terms energy: -126.077109 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -204.073583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.257849 (E_RNA) where: Base-Base interactions energy: -124.929 where: short stacking energy: -48.265 Base-Backbone interact. energy: -1.203 local terms energy: -91.125130 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 13.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -176.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.468537 (E_RNA) where: Base-Base interactions energy: -105.366 where: short stacking energy: -53.270 Base-Backbone interact. energy: -1.042 local terms energy: -81.060730 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -174.383383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413141 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.898 local terms energy: -86.222706 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -133.259757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.259757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.372088 (E_RNA) where: Base-Base interactions energy: -79.759 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.664 local terms energy: -62.949209 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -470.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.353282 (E_RNA) where: Base-Base interactions energy: -332.324 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.072 local terms energy: -155.957221 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 17.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -467.388348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464627 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.125 local terms energy: -155.943588 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 17.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -437.680974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.680974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879150 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.428 local terms energy: -136.601917 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -374.240939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.132716 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -93.852 Base-Backbone interact. energy: -1.068 local terms energy: -128.101726 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 8.892 (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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -353.974923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.974923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.528693 (E_RNA) where: Base-Base interactions energy: -239.388 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.192 local terms energy: -123.948964 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -311.542108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.542108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.064485 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -91.532 Base-Backbone interact. energy: 0.263 local terms energy: -114.647521 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 8.522 (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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -199.160212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.160212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.758262 (E_RNA) where: Base-Base interactions energy: -112.622 where: short stacking energy: -49.885 Base-Backbone interact. energy: -0.534 local terms energy: -90.601727 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 4.598 (S_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: 128 Temperature: 1.250000 Total energy: -203.201388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.187767 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.846 local terms energy: -84.422492 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -137.325828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.325828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.164092 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -48.752 Base-Backbone interact. energy: 0.524 local terms energy: -72.029715 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -135.037899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.037899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.189630 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.648 local terms energy: -80.765782 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 16.152 (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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -476.475527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.475527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708419 (E_RNA) where: Base-Base interactions energy: -342.138 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.014 local terms energy: -153.555965 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 19.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -456.281636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.281636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698746 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.012 local terms energy: -152.054071 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -437.975848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.975848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544593 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.395 local terms energy: -152.649308 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 16.569 (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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -363.334521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.334521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.348058 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -109.191 Base-Backbone interact. energy: -1.708 local terms energy: -123.251404 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 12.014 (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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -377.990118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.990118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155029 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.604 local terms energy: -130.475964 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -298.825038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315139 (E_RNA) where: Base-Base interactions energy: -190.712 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.593 local terms energy: -115.010320 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 7.490 (S_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: 129 Temperature: 1.200000 Total energy: -191.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.723340 (E_RNA) where: Base-Base interactions energy: -97.011 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.341 local terms energy: -107.006847 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -207.140493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.140493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245303 (E_RNA) where: Base-Base interactions energy: -117.970 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.165 local terms energy: -100.109812 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -137.613617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.613617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.282389 (E_RNA) where: Base-Base interactions energy: -65.400 where: short stacking energy: -31.077 Base-Backbone interact. energy: -1.131 local terms energy: -83.751956 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -136.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.687375 (E_RNA) where: Base-Base interactions energy: -62.020 where: short stacking energy: -42.182 Base-Backbone interact. energy: -0.866 local terms energy: -87.800741 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -477.250789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857299 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -153.128 Base-Backbone interact. energy: 1.273 local terms energy: -152.750980 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 17.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -449.018195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.402337 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.093 local terms energy: -141.613304 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 18.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -432.020594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.629632 (E_RNA) where: Base-Base interactions energy: -305.273 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.088 local terms energy: -142.268242 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -357.527009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618542 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.054 local terms energy: -130.022023 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 16.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -360.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412986 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -97.069 Base-Backbone interact. energy: -0.878 local terms energy: -128.944785 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -259.369636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.369636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.901146 (E_RNA) where: Base-Base interactions energy: -157.876 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.621 local terms energy: -106.403979 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -179.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.389731 (E_RNA) where: Base-Base interactions energy: -98.772 where: short stacking energy: -52.167 Base-Backbone interact. energy: -1.429 local terms energy: -94.188588 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 15.316 (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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -182.235185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.235185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800164 (E_RNA) where: Base-Base interactions energy: -111.442 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.696 local terms energy: -90.661491 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -180.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.762538 (E_RNA) where: Base-Base interactions energy: -100.141 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.254 local terms energy: -89.366986 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -135.479363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.479363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.792812 (E_RNA) where: Base-Base interactions energy: -65.885 where: short stacking energy: -35.005 Base-Backbone interact. energy: -1.609 local terms energy: -90.298429 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 22.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -470.516755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547044 (E_RNA) where: Base-Base interactions energy: -333.790 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.579 local terms energy: -154.178238 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 18.030 (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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -440.517133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.517133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.189652 (E_RNA) where: Base-Base interactions energy: -307.371 where: short stacking energy: -129.971 Base-Backbone interact. energy: 0.861 local terms energy: -146.679558 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -455.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.740040 (E_RNA) where: Base-Base interactions energy: -322.978 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.175 local terms energy: -150.586190 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 18.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -366.032620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.234375 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -98.322 Base-Backbone interact. energy: -1.015 local terms energy: -127.008338 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 7.202 (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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -342.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169888 (E_RNA) where: Base-Base interactions energy: -224.248 where: short stacking energy: -107.020 Base-Backbone interact. energy: -1.733 local terms energy: -126.189078 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -276.676498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.676498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637581 (E_RNA) where: Base-Base interactions energy: -180.336 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.627 local terms energy: -105.674469 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 9.961 (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: 131 Temperature: 1.200000 Total energy: -192.750900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.750900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174169 (E_RNA) where: Base-Base interactions energy: -101.774 where: short stacking energy: -46.890 Base-Backbone interact. energy: -1.362 local terms energy: -101.037927 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -187.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.072728 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -51.241 Base-Backbone interact. energy: -0.960 local terms energy: -94.545849 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -175.605725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.605725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.019949 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -51.840 Base-Backbone interact. energy: 0.352 local terms energy: -98.359987 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -126.500033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670203 (E_RNA) where: Base-Base interactions energy: -58.256 where: short stacking energy: -40.671 Base-Backbone interact. energy: -0.368 local terms energy: -80.046096 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 12.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -472.347754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.347754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082702 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.003 local terms energy: -154.247962 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 17.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -445.093609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.093609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.496467 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.682 local terms energy: -144.513220 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -459.217631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678649 (E_RNA) where: Base-Base interactions energy: -321.493 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.003 local terms energy: -155.182552 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 17.461 (S_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: 1.050000 Total energy: -353.443558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.443558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.502939 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -107.599 Base-Backbone interact. energy: 0.133 local terms energy: -131.006071 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 8.059 (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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -362.414325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.414325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.135760 (E_RNA) where: Base-Base interactions energy: -230.663 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.567 local terms energy: -145.906350 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -254.500485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.500485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.980108 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.036 local terms energy: -117.581194 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 8.480 (S_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: 132 Temperature: 1.200000 Total energy: -232.506986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168813 (E_RNA) where: Base-Base interactions energy: -127.790 where: short stacking energy: -77.080 Base-Backbone interact. energy: 0.683 local terms energy: -111.062097 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -12.738 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -167.669213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.761749 (E_RNA) where: Base-Base interactions energy: -105.848 where: short stacking energy: -41.140 Base-Backbone interact. energy: -0.687 local terms energy: -71.227069 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: 0.133 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -197.404683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.404683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.751036 (E_RNA) where: Base-Base interactions energy: -117.944 where: short stacking energy: -56.367 Base-Backbone interact. energy: 3.644 local terms energy: -90.451054 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -123.843378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.843378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.307575 (E_RNA) where: Base-Base interactions energy: -63.976 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.539 local terms energy: -74.884940 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -475.235630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.021833 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.003 local terms energy: -146.627190 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 18.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -474.280987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.280987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.067815 (E_RNA) where: Base-Base interactions energy: -330.890 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.603 local terms energy: -161.575236 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 18.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -426.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.718095 (E_RNA) where: Base-Base interactions energy: -300.349 where: short stacking energy: -124.124 Base-Backbone interact. energy: 1.017 local terms energy: -139.386293 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 12.284 (S_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: 133 Temperature: 1.050000 Total energy: -384.392949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.392949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.464091 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -100.364 Base-Backbone interact. energy: -1.018 local terms energy: -131.410532 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 8.071 (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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -354.823835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.823835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.641152 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.347 local terms energy: -130.939563 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -298.937046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.913884 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.137 local terms energy: -129.254196 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 9.977 (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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -190.032741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.032741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.980284 (E_RNA) where: Base-Base interactions energy: -108.256 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.356 local terms energy: -91.368423 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 5.807 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -205.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.855887 (E_RNA) where: Base-Base interactions energy: -125.635 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.027 local terms energy: -94.193286 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 14.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -168.326641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.412950 (E_RNA) where: Base-Base interactions energy: -90.862 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.545 local terms energy: -92.005644 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -167.502826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.502826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.564668 (E_RNA) where: Base-Base interactions energy: -98.330 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.392 local terms energy: -79.842799 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -469.036739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949160 (E_RNA) where: Base-Base interactions energy: -337.902 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.014 local terms energy: -149.033125 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 17.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -472.137660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232522 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.050 local terms energy: -153.999922 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 17.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -382.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333225 (E_RNA) where: Base-Base interactions energy: -266.176 where: short stacking energy: -110.318 Base-Backbone interact. energy: 3.533 local terms energy: -127.689481 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -426.107938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.107938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.691202 (E_RNA) where: Base-Base interactions energy: -307.481 where: short stacking energy: -131.156 Base-Backbone interact. energy: 0.033 local terms energy: -132.243334 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 13.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -364.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.847230 (E_RNA) where: Base-Base interactions energy: -252.442 where: short stacking energy: -115.041 Base-Backbone interact. energy: -2.015 local terms energy: -123.389385 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -306.055371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.244347 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.848 local terms energy: -122.917721 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -216.523569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.523569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670230 (E_RNA) where: Base-Base interactions energy: -132.915 where: short stacking energy: -61.887 Base-Backbone interact. energy: -1.390 local terms energy: -92.366014 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -227.359741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.359741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.419537 (E_RNA) where: Base-Base interactions energy: -150.337 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.625 local terms energy: -94.457435 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 18.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -142.583213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.583213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.237485 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.541 local terms energy: -64.443912 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -0.269 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -138.624124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.624124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.759440 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -29.090 Base-Backbone interact. energy: -0.164 local terms energy: -81.439437 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 9.135 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -476.868750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.868750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149153 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -145.331 Base-Backbone interact. energy: 0.577 local terms energy: -159.027035 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 17.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -469.414478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393717 (E_RNA) where: Base-Base interactions energy: -338.819 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.814 local terms energy: -149.760192 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 19.979 (S_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: 135 Temperature: 1.000000 Total energy: -383.020582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.020582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516222 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.652 local terms energy: -141.775028 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -422.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.389065 (E_RNA) where: Base-Base interactions energy: -305.170 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.086 local terms energy: -127.133014 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 9.716 (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: 135 Temperature: 1.100000 Total energy: -373.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220471 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.925 local terms energy: -125.278351 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 11.352 (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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -335.009221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.009221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822621 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.029 local terms energy: -119.697459 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -222.912732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.912732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.513853 (E_RNA) where: Base-Base interactions energy: -137.712 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.177 local terms energy: -91.624581 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -214.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.939082 (E_RNA) where: Base-Base interactions energy: -131.049 where: short stacking energy: -52.575 Base-Backbone interact. energy: -1.874 local terms energy: -94.015966 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 12.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -147.478880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.478880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.281206 (E_RNA) where: Base-Base interactions energy: -85.278 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.402 local terms energy: -75.266439 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -154.106469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.012234 (E_RNA) where: Base-Base interactions energy: -83.688 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.642 local terms energy: -75.682230 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -8.336 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -474.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.440021 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.052 local terms energy: -165.280357 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 20.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -468.935990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241268 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -145.130 Base-Backbone interact. energy: 1.820 local terms energy: -152.143374 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -429.356651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.356651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.815879 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.994 local terms energy: -131.879727 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -372.864500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108583 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -115.574 Base-Backbone interact. energy: 1.288 local terms energy: -127.842159 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -380.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.148657 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.096 local terms energy: -136.503175 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -323.570246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.325623 (E_RNA) where: Base-Base interactions energy: -222.242 where: short stacking energy: -93.269 Base-Backbone interact. energy: -2.093 local terms energy: -109.990633 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 10.755 (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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -223.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.755080 (E_RNA) where: Base-Base interactions energy: -129.475 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.426 local terms energy: -102.853466 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -198.548707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.548707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.838942 (E_RNA) where: Base-Base interactions energy: -106.040 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.820 local terms energy: -95.979618 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -174.891914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.891914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.627203 (E_RNA) where: Base-Base interactions energy: -100.188 where: short stacking energy: -55.982 Base-Backbone interact. energy: -0.319 local terms energy: -86.119672 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -137.154592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.154592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.642849 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -40.440 Base-Backbone interact. energy: 1.269 local terms energy: -76.649042 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -465.229428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185179 (E_RNA) where: Base-Base interactions energy: -324.057 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.009 local terms energy: -161.119146 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 19.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -465.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.744763 (E_RNA) where: Base-Base interactions energy: -335.543 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.112 local terms energy: -147.089974 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -421.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.535943 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -130.878 Base-Backbone interact. energy: 0.774 local terms energy: -134.169313 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -384.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.025777 (E_RNA) where: Base-Base interactions energy: -273.370 where: short stacking energy: -111.898 Base-Backbone interact. energy: -0.256 local terms energy: -125.399602 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 14.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -371.894902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.648982 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -115.680 Base-Backbone interact. energy: -1.127 local terms energy: -136.406292 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -260.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.251900 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.778 local terms energy: -110.222004 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -218.617680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.889674 (E_RNA) where: Base-Base interactions energy: -133.778 where: short stacking energy: -71.187 Base-Backbone interact. energy: -1.029 local terms energy: -94.082689 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -176.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.792986 (E_RNA) where: Base-Base interactions energy: -94.483 where: short stacking energy: -55.355 Base-Backbone interact. energy: -1.204 local terms energy: -93.106778 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 12.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -179.884300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.149431 (E_RNA) where: Base-Base interactions energy: -96.924 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.339 local terms energy: -88.886942 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -11.822 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -160.450265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.450265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.880631 (E_RNA) where: Base-Base interactions energy: -93.794 where: short stacking energy: -41.843 Base-Backbone interact. energy: -0.889 local terms energy: -76.198012 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 10.430 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -476.045825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522959 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.591 local terms energy: -155.939841 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 16.477 (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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -467.213039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.213039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.876397 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.132 local terms energy: -156.464079 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 19.663 (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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -422.476394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.476394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.465332 (E_RNA) where: Base-Base interactions energy: -305.278 where: short stacking energy: -127.046 Base-Backbone interact. energy: 0.917 local terms energy: -132.104310 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 13.989 (S_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: 138 Temperature: 1.050000 Total energy: -384.290214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.290214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.436341 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -97.923 Base-Backbone interact. energy: 0.442 local terms energy: -137.527004 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 16.146 (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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -361.597475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.597475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189251 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.629 local terms energy: -131.320739 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -302.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311823 (E_RNA) where: Base-Base interactions energy: -191.096 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.433 local terms energy: -121.782221 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 10.987 (S_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: 138 Temperature: 1.200000 Total energy: -249.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.009720 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -67.204 Base-Backbone interact. energy: -1.092 local terms energy: -115.177703 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -204.854448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.854448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.935867 (E_RNA) where: Base-Base interactions energy: -119.686 where: short stacking energy: -59.087 Base-Backbone interact. energy: -3.276 local terms energy: -90.973268 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -160.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.021384 (E_RNA) where: Base-Base interactions energy: -94.937 where: short stacking energy: -54.058 Base-Backbone interact. energy: -0.382 local terms energy: -72.702382 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -144.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.325125 (E_RNA) where: Base-Base interactions energy: -72.431 where: short stacking energy: -48.412 Base-Backbone interact. energy: 0.991 local terms energy: -83.885309 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 10.748 (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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -484.038495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052361 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.275 local terms energy: -166.753552 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 19.014 (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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -474.794390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966539 (E_RNA) where: Base-Base interactions energy: -343.415 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.167 local terms energy: -154.384654 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 23.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -412.401203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.401203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727895 (E_RNA) where: Base-Base interactions energy: -294.011 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.384 local terms energy: -134.332588 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 16.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -359.613530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.964351 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.223 local terms energy: -124.743314 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -370.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.298936 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -101.982 Base-Backbone interact. energy: -1.586 local terms energy: -133.006108 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -298.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.820034 (E_RNA) where: Base-Base interactions energy: -190.424 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.718 local terms energy: -117.678391 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -262.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223908 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -71.595 Base-Backbone interact. energy: -1.161 local terms energy: -121.610163 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 13.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -230.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.074186 (E_RNA) where: Base-Base interactions energy: -140.520 where: short stacking energy: -66.800 Base-Backbone interact. energy: -2.171 local terms energy: -100.383455 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.812134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.812134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.646695 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -37.188 Base-Backbone interact. energy: -1.175 local terms energy: -92.647978 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -184.300477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.353406 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.035 local terms energy: -84.315517 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -480.105156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909032 (E_RNA) where: Base-Base interactions energy: -346.215 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.002 local terms energy: -155.692404 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 21.804 (S_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: 140 Temperature: 0.950000 Total energy: -474.826019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.178255 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.052 local terms energy: -152.897180 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 19.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -380.811706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.811706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.651289 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -108.325 Base-Backbone interact. energy: -0.960 local terms energy: -131.323616 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -408.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.552553 (E_RNA) where: Base-Base interactions energy: -294.742 where: short stacking energy: -128.173 Base-Backbone interact. energy: 1.317 local terms energy: -132.127354 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -334.246793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622647 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.570 local terms energy: -128.378117 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 14.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -328.340588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.340588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.094775 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -84.628 Base-Backbone interact. energy: -1.777 local terms energy: -120.729212 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -248.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.622877 (E_RNA) where: Base-Base interactions energy: -153.688 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.373 local terms energy: -101.562135 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 7.080 (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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -215.217786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.286213 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.110 local terms energy: -95.872756 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -167.976311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.976311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.338882 (E_RNA) where: Base-Base interactions energy: -106.145 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.702 local terms energy: -74.492534 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 13.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -169.799577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.799577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.543231 (E_RNA) where: Base-Base interactions energy: -107.304 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.005 local terms energy: -71.234582 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: 1.088 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -475.505190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204969 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.122 local terms energy: -153.178287 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 21.700 (S_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: 141 Temperature: 0.950000 Total energy: -473.669746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643319 (E_RNA) where: Base-Base interactions energy: -341.656 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.360 local terms energy: -150.626920 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 18.974 (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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -373.453134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.453134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.441444 (E_RNA) where: Base-Base interactions energy: -260.566 where: short stacking energy: -115.493 Base-Backbone interact. energy: -1.218 local terms energy: -121.657833 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -351.076777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268105 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -102.162 Base-Backbone interact. energy: 0.525 local terms energy: -122.809476 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 14.191 (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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -394.153921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.427466 (E_RNA) where: Base-Base interactions energy: -264.147 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.964 local terms energy: -140.316410 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -306.634568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.598872 (E_RNA) where: Base-Base interactions energy: -197.163 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.430 local terms energy: -115.005170 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 5.964 (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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -251.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.420489 (E_RNA) where: Base-Base interactions energy: -153.844 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.584 local terms energy: -103.992898 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -213.704707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.763324 (E_RNA) where: Base-Base interactions energy: -123.617 where: short stacking energy: -60.315 Base-Backbone interact. energy: -1.090 local terms energy: -101.581648 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -149.920480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.920480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.718382 (E_RNA) where: Base-Base interactions energy: -83.394 where: short stacking energy: -47.301 Base-Backbone interact. energy: 0.227 local terms energy: -83.551459 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 16.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -126.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.443640 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -30.280 Base-Backbone interact. energy: -0.213 local terms energy: -84.606792 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: 6.035 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -499.477749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.244631 (E_RNA) where: Base-Base interactions energy: -357.125 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.001 local terms energy: -163.477226 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 20.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -473.616649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415634 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.016 local terms energy: -162.611261 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 20.799 (S_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: 142 Temperature: 1.000000 Total energy: -394.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.761058 (E_RNA) where: Base-Base interactions energy: -269.097 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.381 local terms energy: -131.283718 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 6.142 (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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -349.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781547 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.948 local terms energy: -128.907493 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -395.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.942734 (E_RNA) where: Base-Base interactions energy: -286.687 where: short stacking energy: -120.994 Base-Backbone interact. energy: 1.900 local terms energy: -123.155328 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 12.584 (S_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: 142 Temperature: 1.150000 Total energy: -337.426983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.426983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.278408 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.255 local terms energy: -109.841729 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -232.602982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.602982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.354378 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -62.676 Base-Backbone interact. energy: -1.748 local terms energy: -93.758088 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 10.751 (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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -226.671267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.671267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.869078 (E_RNA) where: Base-Base interactions energy: -123.888 where: short stacking energy: -57.038 Base-Backbone interact. energy: -1.203 local terms energy: -111.778037 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -136.704375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.467624 (E_RNA) where: Base-Base interactions energy: -57.328 where: short stacking energy: -30.417 Base-Backbone interact. energy: -1.052 local terms energy: -87.087029 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -115.043819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.043819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.540507 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.411 local terms energy: -78.006817 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -481.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067249 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.319 local terms energy: -161.110847 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 17.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -456.109380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.169098 (E_RNA) where: Base-Base interactions energy: -333.272 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.187 local terms energy: -141.710274 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 19.060 (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: 143 Temperature: 1.000000 Total energy: -377.011315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.035327 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.983 local terms energy: -128.036822 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -412.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386267 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.123 local terms energy: -142.177339 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 23.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -347.806061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.806061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699487 (E_RNA) where: Base-Base interactions energy: -225.534 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.713 local terms energy: -133.916314 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -328.457372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.457372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.185644 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -85.484 Base-Backbone interact. energy: 3.479 local terms energy: -115.203951 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 7.728 (S_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: 143 Temperature: 1.200000 Total energy: -239.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.349626 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -77.950 Base-Backbone interact. energy: -1.160 local terms energy: -91.858627 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -220.552849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.552849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.313443 (E_RNA) where: Base-Base interactions energy: -148.966 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.345 local terms energy: -80.002287 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -148.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.467211 (E_RNA) where: Base-Base interactions energy: -81.997 where: short stacking energy: -40.161 Base-Backbone interact. energy: -0.517 local terms energy: -74.952550 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -162.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.754877 (E_RNA) where: Base-Base interactions energy: -74.819 where: short stacking energy: -28.756 Base-Backbone interact. energy: -1.309 local terms energy: -98.626496 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 12.494 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -473.101076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.956352 (E_RNA) where: Base-Base interactions energy: -327.781 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.157 local terms energy: -161.018430 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 15.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -461.371700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306685 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.004 local terms energy: -155.638772 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 15.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -414.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.689310 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.141 local terms energy: -130.398980 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 19.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -384.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.341676 (E_RNA) where: Base-Base interactions energy: -261.085 where: short stacking energy: -118.492 Base-Backbone interact. energy: -1.929 local terms energy: -130.328501 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 8.448 (S_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: 144 Temperature: 1.100000 Total energy: -328.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.578372 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.981 local terms energy: -120.634071 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -329.325038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.325038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308143 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.376 local terms energy: -111.754590 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -268.098392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.098392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.265784 (E_RNA) where: Base-Base interactions energy: -165.349 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.979 local terms energy: -109.937654 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 8.167 (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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -229.411931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.411931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553488 (E_RNA) where: Base-Base interactions energy: -138.783 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.174 local terms energy: -99.595726 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -178.953065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.953065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.078027 (E_RNA) where: Base-Base interactions energy: -96.502 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.881 local terms energy: -93.694685 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -184.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.465770 (E_RNA) where: Base-Base interactions energy: -103.749 where: short stacking energy: -60.958 Base-Backbone interact. energy: -1.377 local terms energy: -88.339388 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 8.473 (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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -484.669150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898014 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.732 local terms energy: -156.356195 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 17.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -459.582369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.557049 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.060 local terms energy: -154.172818 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -416.333128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.333128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129214 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.084 local terms energy: -137.854083 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 18.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -383.954104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.030271 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -110.178 Base-Backbone interact. energy: -1.863 local terms energy: -133.119329 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 7.076 (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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -353.440291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.440291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.841104 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.462 local terms energy: -120.238251 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.177 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -322.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.129376 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -87.400 Base-Backbone interact. energy: -0.671 local terms energy: -133.377595 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 4.518 (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: 145 Temperature: 1.200000 Total energy: -253.999713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.999713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.959530 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.840 local terms energy: -111.953917 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -216.376310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.705650 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -68.850 Base-Backbone interact. energy: 0.274 local terms energy: -102.940703 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -164.212550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.667090 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -45.351 Base-Backbone interact. energy: -2.115 local terms energy: -91.373300 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -141.174061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.174061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215460 (E_RNA) where: Base-Base interactions energy: -72.552 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.716 local terms energy: -75.947148 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 8.041 (S_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: 146 Temperature: 0.900000 Total energy: -471.357921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.357921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.161818 (E_RNA) where: Base-Base interactions energy: -342.689 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.101 local terms energy: -145.371350 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 16.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -465.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.960655 (E_RNA) where: Base-Base interactions energy: -330.555 where: short stacking energy: -134.096 Base-Backbone interact. energy: 0.176 local terms energy: -154.908096 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 19.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -415.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.103158 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.453 local terms energy: -147.616554 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 17.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -377.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263234 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -115.161 Base-Backbone interact. energy: -1.513 local terms energy: -134.197482 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -342.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.648315 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.965 local terms energy: -118.335159 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -318.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165707 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.228 local terms energy: -113.009262 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -319.555882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.555882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.362911 (E_RNA) where: Base-Base interactions energy: -221.179 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.198 local terms energy: -113.564058 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -236.675126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.675126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.092212 (E_RNA) where: Base-Base interactions energy: -146.642 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.529 local terms energy: -98.177556 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -146.482914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.482914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131460 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -52.145 Base-Backbone interact. energy: -2.316 local terms energy: -92.205944 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -201.982188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.753349 (E_RNA) where: Base-Base interactions energy: -120.431 where: short stacking energy: -61.926 Base-Backbone interact. energy: -0.614 local terms energy: -90.708166 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 9.771 (S_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: 147 Temperature: 0.900000 Total energy: -465.891859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.891859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622095 (E_RNA) where: Base-Base interactions energy: -325.487 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.522 local terms energy: -157.613258 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -470.519700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.519700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.348119 (E_RNA) where: Base-Base interactions energy: -332.875 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.090 local terms energy: -151.382613 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 13.828 (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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -414.545880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.917266 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -127.663 Base-Backbone interact. energy: -0.354 local terms energy: -140.905409 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -377.597265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914008 (E_RNA) where: Base-Base interactions energy: -241.155 where: short stacking energy: -100.572 Base-Backbone interact. energy: -1.103 local terms energy: -142.655418 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -30.018 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -345.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.297344 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -105.171 Base-Backbone interact. energy: -1.317 local terms energy: -106.758220 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -314.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429464 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -92.259 Base-Backbone interact. energy: -1.095 local terms energy: -107.498741 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -279.712602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.712602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.456906 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.219 local terms energy: -106.374148 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -243.036388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.036388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.749727 (E_RNA) where: Base-Base interactions energy: -149.234 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.139 local terms energy: -100.377257 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -144.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.678519 (E_RNA) where: Base-Base interactions energy: -65.923 where: short stacking energy: -24.656 Base-Backbone interact. energy: -1.417 local terms energy: -82.339062 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -194.854347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.854347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129495 (E_RNA) where: Base-Base interactions energy: -115.554 where: short stacking energy: -54.055 Base-Backbone interact. energy: -0.740 local terms energy: -92.835314 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -466.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.392752 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.019 local terms energy: -145.823027 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 20.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -469.103873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.103873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.537603 (E_RNA) where: Base-Base interactions energy: -328.721 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.051 local terms energy: -155.765400 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -419.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.867329 (E_RNA) where: Base-Base interactions energy: -292.525 where: short stacking energy: -118.901 Base-Backbone interact. energy: 0.349 local terms energy: -142.690562 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 15.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -356.867445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.867445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805593 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.719 local terms energy: -125.819263 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -357.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800365 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -95.682 Base-Backbone interact. energy: 0.015 local terms energy: -109.945034 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -299.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.227640 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -94.435 Base-Backbone interact. energy: -1.607 local terms energy: -116.025005 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -276.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.144811 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.383 local terms energy: -107.519655 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 11.264 (S_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: 148 Temperature: 1.250000 Total energy: -293.602481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.602481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.909452 (E_RNA) where: Base-Base interactions energy: -216.153 where: short stacking energy: -100.601 Base-Backbone interact. energy: 2.816 local terms energy: -92.572111 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 12.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -164.830783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.830783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.719004 (E_RNA) where: Base-Base interactions energy: -78.052 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.793 local terms energy: -92.873412 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -137.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.404851 (E_RNA) where: Base-Base interactions energy: -61.919 where: short stacking energy: -40.070 Base-Backbone interact. energy: 0.017 local terms energy: -83.503158 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -477.253281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.253281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172109 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.095 local terms energy: -158.545154 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 16.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -461.504719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.466953 (E_RNA) where: Base-Base interactions energy: -320.710 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.379 local terms energy: -157.378070 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -415.349265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.349265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.146343 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -123.291 Base-Backbone interact. energy: 0.664 local terms energy: -133.928309 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 17.797 (S_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: 149 Temperature: 1.050000 Total energy: -361.924756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.924756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413936 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.871 local terms energy: -123.331053 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -361.790785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195842 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.486 local terms energy: -123.746746 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -299.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.350978 (E_RNA) where: Base-Base interactions energy: -195.993 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.279 local terms energy: -120.078731 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 16.864 (S_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: 149 Temperature: 1.200000 Total energy: -241.173823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.173823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.853224 (E_RNA) where: Base-Base interactions energy: -131.089 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.728 local terms energy: -113.036024 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 3.679 (S_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: 149 Temperature: 1.250000 Total energy: -297.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121058 (E_RNA) where: Base-Base interactions energy: -199.379 where: short stacking energy: -99.908 Base-Backbone interact. energy: -0.894 local terms energy: -106.847330 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -203.894329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.894329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.608466 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.392 local terms energy: -95.297319 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -138.681834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.767424 (E_RNA) where: Base-Base interactions energy: -63.853 where: short stacking energy: -46.140 Base-Backbone interact. energy: 1.658 local terms energy: -87.572320 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -480.606497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.606497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407547 (E_RNA) where: Base-Base interactions energy: -344.824 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.031 local terms energy: -153.552315 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 17.801 (S_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: 150 Temperature: 0.950000 Total energy: -463.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.805091 (E_RNA) where: Base-Base interactions energy: -331.728 where: short stacking energy: -147.218 Base-Backbone interact. energy: 0.233 local terms energy: -151.541361 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 19.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -397.251292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.828259 (E_RNA) where: Base-Base interactions energy: -286.865 where: short stacking energy: -127.012 Base-Backbone interact. energy: 1.581 local terms energy: -134.543987 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 22.577 (S_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: 150 Temperature: 1.050000 Total energy: -353.846772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099254 (E_RNA) where: Base-Base interactions energy: -244.809 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.635 local terms energy: -117.654339 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -353.242370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861043 (E_RNA) where: Base-Base interactions energy: -236.195 where: short stacking energy: -100.238 Base-Backbone interact. energy: -1.103 local terms energy: -127.563595 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 11.619 (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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -303.221760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.221760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.179043 (E_RNA) where: Base-Base interactions energy: -199.034 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.063 local terms energy: -117.082064 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 12.957 (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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -279.104412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.788888 (E_RNA) where: Base-Base interactions energy: -179.435 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.155 local terms energy: -107.199015 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 7.684 (S_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: 150 Temperature: 1.250000 Total energy: -194.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146679 (E_RNA) where: Base-Base interactions energy: -102.526 where: short stacking energy: -59.843 Base-Backbone interact. energy: 2.721 local terms energy: -101.342056 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -203.950803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.574956 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.665 local terms energy: -121.851703 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -127.507897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.507897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366697 (E_RNA) where: Base-Base interactions energy: -63.621 where: short stacking energy: -36.203 Base-Backbone interact. energy: -0.727 local terms energy: -74.018391 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -486.331570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.331570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.886376 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.215 local terms energy: -154.160260 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 20.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -418.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.597638 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -120.485 Base-Backbone interact. energy: -1.301 local terms energy: -135.965086 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 14.138 (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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -461.222164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571464 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.862 local terms energy: -148.483494 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 18.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -386.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.954208 (E_RNA) where: Base-Base interactions energy: -271.237 where: short stacking energy: -114.673 Base-Backbone interact. energy: 0.226 local terms energy: -122.942808 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -329.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.457475 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -104.551 Base-Backbone interact. energy: 0.018 local terms energy: -114.163852 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 9.655 (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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -296.695669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.494721 (E_RNA) where: Base-Base interactions energy: -185.229 where: short stacking energy: -73.109 Base-Backbone interact. energy: -0.004 local terms energy: -123.261321 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 11.799 (S_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: 151 Temperature: 1.200000 Total energy: -291.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390474 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.172 local terms energy: -100.624018 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -196.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.744118 (E_RNA) where: Base-Base interactions energy: -129.754 where: short stacking energy: -67.860 Base-Backbone interact. energy: 0.821 local terms energy: -74.305630 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -175.378948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.365054 (E_RNA) where: Base-Base interactions energy: -106.484 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.017 local terms energy: -83.236807 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -143.956109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.956109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.099517 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -48.343 Base-Backbone interact. energy: 4.567 local terms energy: -90.677814 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -478.956181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.148792 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.094 local terms energy: -154.246547 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -420.339794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.322766 (E_RNA) where: Base-Base interactions energy: -293.429 where: short stacking energy: -129.294 Base-Backbone interact. energy: 0.157 local terms energy: -145.050255 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 17.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -465.857559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.857559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871607 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.103 local terms energy: -158.587777 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 19.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -369.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.566265 (E_RNA) where: Base-Base interactions energy: -254.519 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.292 local terms energy: -122.754980 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -330.358950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.358950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.377050 (E_RNA) where: Base-Base interactions energy: -215.286 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.803 local terms energy: -125.288866 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 11.018 (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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -340.084640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.084640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.830029 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.022 local terms energy: -118.524235 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 15.745 (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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -322.851287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.851287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.423520 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -107.537 Base-Backbone interact. energy: 1.551 local terms energy: -114.771265 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 18.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -212.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.019496 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.337 local terms energy: -83.391392 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -213.696687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.696687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.727299 (E_RNA) where: Base-Base interactions energy: -129.785 where: short stacking energy: -70.191 Base-Backbone interact. energy: -1.041 local terms energy: -88.901300 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -131.337972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.337972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.971479 (E_RNA) where: Base-Base interactions energy: -65.118 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.591 local terms energy: -75.878968 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -477.400628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.372916 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.336 local terms energy: -151.374181 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 12.972 (S_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: 153 Temperature: 0.950000 Total energy: -469.086363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905024 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.634 local terms energy: -162.310571 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 18.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -409.190436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.190436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.817095 (E_RNA) where: Base-Base interactions energy: -296.558 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.055 local terms energy: -129.203643 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -369.361649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.361649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588964 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -106.164 Base-Backbone interact. energy: -0.799 local terms energy: -135.042168 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 9.227 (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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -317.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.965222 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -87.997 Base-Backbone interact. energy: -0.122 local terms energy: -108.691166 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 12.754 (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: 153 Temperature: 1.150000 Total energy: -356.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845646 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -102.700 Base-Backbone interact. energy: 0.554 local terms energy: -122.607698 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -290.230231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.007197 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -95.832 Base-Backbone interact. energy: 0.248 local terms energy: -107.429700 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 15.777 (S_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: 153 Temperature: 1.250000 Total energy: -234.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570152 (E_RNA) where: Base-Base interactions energy: -140.099 where: short stacking energy: -72.159 Base-Backbone interact. energy: -1.478 local terms energy: -97.993147 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -206.259442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.259442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675413 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -59.631 Base-Backbone interact. energy: 0.200 local terms energy: -70.228230 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.615522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.852422 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -33.261 Base-Backbone interact. energy: -1.048 local terms energy: -70.223405 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: 9.028 Dist. restrs. and SS energy: 10.237 (S_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: 154 Temperature: 0.900000 Total energy: -485.076090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.076090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817481 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.001 local terms energy: -163.536103 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 18.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -468.639816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.639816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.575581 (E_RNA) where: Base-Base interactions energy: -340.376 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.047 local terms energy: -147.153091 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 18.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -410.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.919083 (E_RNA) where: Base-Base interactions energy: -291.695 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.419 local terms energy: -136.805830 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 18.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -376.516165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.516165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224107 (E_RNA) where: Base-Base interactions energy: -258.302 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.447 local terms energy: -129.475547 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -381.856368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.720959 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.092 local terms energy: -129.995489 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 20.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -316.889666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.889666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113915 (E_RNA) where: Base-Base interactions energy: -210.159 where: short stacking energy: -90.050 Base-Backbone interact. energy: 0.748 local terms energy: -113.702766 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -306.218600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.218600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271778 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.458 local terms energy: -118.755548 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 16.053 (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: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -206.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.456849 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.719 local terms energy: -106.233123 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -178.524600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.195728 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.195 local terms energy: -101.498235 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -10.809 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -136.561142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.561142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.644579 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.989 local terms energy: -83.419377 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 17.083 (S_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: 155 Temperature: 0.900000 Total energy: -486.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617401 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -141.430 Base-Backbone interact. energy: 0.187 local terms energy: -164.686751 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -435.145598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.145598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.245482 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.652 local terms energy: -142.406215 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -454.016621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.016621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122468 (E_RNA) where: Base-Base interactions energy: -322.582 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.035 local terms energy: -148.505670 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 17.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -395.340858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.340858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.411270 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.462 local terms energy: -148.100983 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -361.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.090885 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -102.466 Base-Backbone interact. energy: -1.346 local terms energy: -120.610571 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -336.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591961 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -105.214 Base-Backbone interact. energy: -1.192 local terms energy: -106.201214 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 10.327 (S_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: 155 Temperature: 1.200000 Total energy: -302.082975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.335536 (E_RNA) where: Base-Base interactions energy: -206.587 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.332 local terms energy: -108.416213 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -234.530520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.530520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.373937 (E_RNA) where: Base-Base interactions energy: -138.734 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.570 local terms energy: -104.070245 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -151.666055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.666055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136947 (E_RNA) where: Base-Base interactions energy: -75.349 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.389 local terms energy: -83.398757 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -116.143659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.143659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.344539 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -22.067 Base-Backbone interact. energy: -0.434 local terms energy: -90.291659 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: 5.554 Dist. restrs. and SS energy: 10.201 (S_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: 156 Temperature: 0.900000 Total energy: -497.420409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433915 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.203 local terms energy: -162.540428 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 18.014 (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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -426.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194559 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.027 local terms energy: -134.587712 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 14.080 (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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -431.770127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.770127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.716805 (E_RNA) where: Base-Base interactions energy: -296.675 where: short stacking energy: -135.926 Base-Backbone interact. energy: 2.730 local terms energy: -152.772180 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -448.379740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.770678 (E_RNA) where: Base-Base interactions energy: -321.182 where: short stacking energy: -140.925 Base-Backbone interact. energy: 0.645 local terms energy: -145.233514 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 17.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -363.052154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.052154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.013232 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -106.296 Base-Backbone interact. energy: -1.454 local terms energy: -118.674622 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 7.961 (S_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: 156 Temperature: 1.150000 Total energy: -277.104778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.659362 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -60.766 Base-Backbone interact. energy: -1.016 local terms energy: -120.943390 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -238.822403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.822403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131075 (E_RNA) where: Base-Base interactions energy: -138.333 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.412 local terms energy: -107.385372 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -299.969010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.969010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.806018 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -95.539 Base-Backbone interact. energy: 0.633 local terms energy: -105.355463 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -157.787212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.787212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.883844 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -55.867 Base-Backbone interact. energy: 2.293 local terms energy: -100.891625 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 19.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -120.669796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.669796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811247 (E_RNA) where: Base-Base interactions energy: -40.281 where: short stacking energy: -23.538 Base-Backbone interact. energy: 0.178 local terms energy: -86.708460 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: 5.351 Dist. restrs. and SS energy: 6.141 (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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -475.591661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.790884 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.001 local terms energy: -160.273538 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -431.350835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.350835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793929 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -127.631 Base-Backbone interact. energy: 1.584 local terms energy: -146.708859 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 17.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -410.390149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.366841 (E_RNA) where: Base-Base interactions energy: -291.329 where: short stacking energy: -130.703 Base-Backbone interact. energy: 0.950 local terms energy: -137.987983 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 17.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -448.191736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.191736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.010166 (E_RNA) where: Base-Base interactions energy: -319.969 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.010 local terms energy: -145.031109 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 16.818 (S_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: 1.100000 Total energy: -357.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012890 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -103.139 Base-Backbone interact. energy: -1.112 local terms energy: -134.250364 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -269.315108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.204828 (E_RNA) where: Base-Base interactions energy: -174.785 where: short stacking energy: -52.504 Base-Backbone interact. energy: 1.114 local terms energy: -105.534205 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 9.890 (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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -256.981681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.981681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.078486 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -74.398 Base-Backbone interact. energy: 4.108 local terms energy: -104.017983 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -298.608171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.462655 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.959 local terms energy: -107.686446 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -196.056118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.056118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.785394 (E_RNA) where: Base-Base interactions energy: -111.485 where: short stacking energy: -64.394 Base-Backbone interact. energy: 0.173 local terms energy: -94.745492 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -147.293033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.410598 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -53.749 Base-Backbone interact. energy: 0.608 local terms energy: -68.066158 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -485.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.832019 (E_RNA) where: Base-Base interactions energy: -339.716 where: short stacking energy: -155.365 Base-Backbone interact. energy: 0.292 local terms energy: -162.407960 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 16.330 (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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -427.651017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.651017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.652543 (E_RNA) where: Base-Base interactions energy: -291.535 where: short stacking energy: -128.834 Base-Backbone interact. energy: 0.887 local terms energy: -152.004622 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 15.002 (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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -447.884110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.884110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579826 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.004 local terms energy: -145.805273 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -413.683451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.683451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.793536 (E_RNA) where: Base-Base interactions energy: -289.691 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.060 local terms energy: -143.042406 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -342.108127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.108127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.380745 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.735 local terms energy: -117.219432 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -263.435455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.435455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.803984 (E_RNA) where: Base-Base interactions energy: -171.680 where: short stacking energy: -81.056 Base-Backbone interact. energy: -1.064 local terms energy: -100.060415 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -307.653247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.653247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.499234 (E_RNA) where: Base-Base interactions energy: -196.402 where: short stacking energy: -95.728 Base-Backbone interact. energy: 0.296 local terms energy: -125.392600 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 13.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -253.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.526081 (E_RNA) where: Base-Base interactions energy: -156.627 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.118 local terms energy: -108.780929 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -174.180018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.180018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.437295 (E_RNA) where: Base-Base interactions energy: -97.213 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.168 local terms energy: -81.056504 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -137.448082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.605084 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.323 local terms energy: -72.557938 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -479.340660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459542 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.311 local terms energy: -155.351283 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 16.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -477.974073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277486 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -144.528 Base-Backbone interact. energy: -0.176 local terms energy: -162.457791 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 18.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -414.150459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.150459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.031719 (E_RNA) where: Base-Base interactions energy: -291.307 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.590 local terms energy: -136.135199 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 13.881 (S_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: 159 Temperature: 1.050000 Total energy: -371.249539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441996 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -114.418 Base-Backbone interact. energy: -1.701 local terms energy: -130.924266 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -409.060152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.060152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034267 (E_RNA) where: Base-Base interactions energy: -286.970 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.687 local terms energy: -137.377037 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 15.974 (S_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: 159 Temperature: 1.150000 Total energy: -294.313862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.903434 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -71.092 Base-Backbone interact. energy: -1.233 local terms energy: -114.796268 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 9.590 (S_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: 159 Temperature: 1.200000 Total energy: -239.116453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.780404 (E_RNA) where: Base-Base interactions energy: -151.590 where: short stacking energy: -72.026 Base-Backbone interact. energy: -1.440 local terms energy: -95.750398 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 9.664 (S_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: 159 Temperature: 1.250000 Total energy: -180.973122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.973122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.367046 (E_RNA) where: Base-Base interactions energy: -97.777 where: short stacking energy: -48.421 Base-Backbone interact. energy: -0.388 local terms energy: -87.201942 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -204.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584177 (E_RNA) where: Base-Base interactions energy: -128.616 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.376 local terms energy: -89.591918 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -197.194929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.194929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.789231 (E_RNA) where: Base-Base interactions energy: -118.929 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.902 local terms energy: -84.958685 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -474.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149806 (E_RNA) where: Base-Base interactions energy: -332.281 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.097 local terms energy: -159.771511 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -474.619677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100626 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.008 local terms energy: -160.146882 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 17.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -418.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.257263 (E_RNA) where: Base-Base interactions energy: -294.165 where: short stacking energy: -126.472 Base-Backbone interact. energy: 1.896 local terms energy: -139.988498 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 14.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -373.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688816 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.837 local terms energy: -121.139462 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -428.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.417170 (E_RNA) where: Base-Base interactions energy: -300.139 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.132 local terms energy: -143.145968 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -326.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873969 (E_RNA) where: Base-Base interactions energy: -222.472 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.971 local terms energy: -112.787974 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -229.441014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.441014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076084 (E_RNA) where: Base-Base interactions energy: -124.017 where: short stacking energy: -68.104 Base-Backbone interact. energy: 0.001 local terms energy: -112.060434 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 6.635 (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: 160 Temperature: 1.250000 Total energy: -242.565998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.565998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.099526 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -61.726 Base-Backbone interact. energy: 0.023 local terms energy: -99.383868 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 13.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -200.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.270006 (E_RNA) where: Base-Base interactions energy: -119.224 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.875 local terms energy: -88.170514 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -200.278370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.278370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.709628 (E_RNA) where: Base-Base interactions energy: -114.663 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.195 local terms energy: -99.082333 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -469.363292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.363292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.110553 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.145 local terms energy: -148.620497 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 17.747 (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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -469.406840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.606202 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.020 local terms energy: -145.836010 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -411.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.221020 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -127.717 Base-Backbone interact. energy: 1.293 local terms energy: -136.931365 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 14.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -449.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051025 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.751 local terms energy: -143.159060 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 18.690 (S_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: 161 Temperature: 1.100000 Total energy: -370.170431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.701687 (E_RNA) where: Base-Base interactions energy: -255.663 where: short stacking energy: -101.055 Base-Backbone interact. energy: 0.211 local terms energy: -122.249567 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -310.512719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017829 (E_RNA) where: Base-Base interactions energy: -204.775 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.578 local terms energy: -116.664225 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 11.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -231.430023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.430023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.606176 (E_RNA) where: Base-Base interactions energy: -134.482 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.940 local terms energy: -102.183774 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -276.605018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.943360 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.710 local terms energy: -106.193164 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -198.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.332484 (E_RNA) where: Base-Base interactions energy: -127.436 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.136 local terms energy: -81.760337 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -161.507505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.507505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.831125 (E_RNA) where: Base-Base interactions energy: -91.201 where: short stacking energy: -44.233 Base-Backbone interact. energy: 0.000 local terms energy: -78.630639 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -475.654507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.654507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037655 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.010 local terms energy: -153.581904 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 16.383 (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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -473.567767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656620 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.172 local terms energy: -147.985786 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -458.689474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.689474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500459 (E_RNA) where: Base-Base interactions energy: -321.886 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.007 local terms energy: -152.607234 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 15.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -412.671256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.671256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.256351 (E_RNA) where: Base-Base interactions energy: -284.957 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.331 local terms energy: -141.968893 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 14.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -369.996184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538180 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -110.045 Base-Backbone interact. energy: -1.058 local terms energy: -128.873535 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -263.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.720047 (E_RNA) where: Base-Base interactions energy: -169.351 where: short stacking energy: -72.344 Base-Backbone interact. energy: -1.717 local terms energy: -102.652244 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 10.410 (S_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: 162 Temperature: 1.200000 Total energy: -311.206198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.206198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380375 (E_RNA) where: Base-Base interactions energy: -225.162 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.068 local terms energy: -99.150409 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 13.174 (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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -232.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.005047 (E_RNA) where: Base-Base interactions energy: -147.268 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.335 local terms energy: -93.402056 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -184.434494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.434494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313448 (E_RNA) where: Base-Base interactions energy: -90.704 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.208 local terms energy: -99.400971 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -193.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.990890 (E_RNA) where: Base-Base interactions energy: -117.788 where: short stacking energy: -48.781 Base-Backbone interact. energy: -0.137 local terms energy: -83.784809 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -476.479523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.479523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.896676 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.023 local terms energy: -153.903615 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 15.417 (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: 163 Temperature: 0.950000 Total energy: -469.190103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.190103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677009 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.091 local terms energy: -152.162327 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 16.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -467.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.275496 (E_RNA) where: Base-Base interactions energy: -326.843 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.530 local terms energy: -154.902669 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 15.020 (S_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: 163 Temperature: 1.050000 Total energy: -372.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685245 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.705 local terms energy: -135.467398 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -394.144380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.753329 (E_RNA) where: Base-Base interactions energy: -276.546 where: short stacking energy: -124.828 Base-Backbone interact. energy: 0.285 local terms energy: -134.037888 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -329.327162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.801438 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -94.713 Base-Backbone interact. energy: -1.109 local terms energy: -107.573492 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -257.648549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.648549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475353 (E_RNA) where: Base-Base interactions energy: -149.795 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.248 local terms energy: -113.673894 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -197.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.262782 (E_RNA) where: Base-Base interactions energy: -93.417 where: short stacking energy: -53.948 Base-Backbone interact. energy: -0.064 local terms energy: -108.781557 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -172.345042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.081088 (E_RNA) where: Base-Base interactions energy: -100.488 where: short stacking energy: -44.038 Base-Backbone interact. energy: 0.122 local terms energy: -87.715174 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 15.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -171.259090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.259090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.915364 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.905 local terms energy: -91.744414 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -478.999079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730303 (E_RNA) where: Base-Base interactions energy: -340.852 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.004 local terms energy: -155.874053 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 17.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -470.054339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.117931 (E_RNA) where: Base-Base interactions energy: -341.503 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.046 local terms energy: -146.569153 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 18.064 (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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -467.000522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754094 (E_RNA) where: Base-Base interactions energy: -328.487 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.483396 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -363.605118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.605118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561618 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -105.906 Base-Backbone interact. energy: -1.896 local terms energy: -122.318794 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -379.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099506 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -118.016 Base-Backbone interact. energy: 0.757 local terms energy: -143.147480 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -339.622754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.622754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.413752 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.183 local terms energy: -122.183580 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -210.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.269797 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.624 local terms energy: -110.282962 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -243.332968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.332968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.664961 (E_RNA) where: Base-Base interactions energy: -140.666 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.705 local terms energy: -106.294087 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -188.011352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.011352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.750299 (E_RNA) where: Base-Base interactions energy: -104.354 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.203 local terms energy: -98.192713 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 14.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -144.319906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.319906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.188007 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -30.142 Base-Backbone interact. energy: -1.127 local terms energy: -83.703004 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -484.823114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.823114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.003847 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -146.898 Base-Backbone interact. energy: 0.018 local terms energy: -165.889984 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 17.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -471.403473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.246523 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.015 local terms energy: -162.219424 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -461.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110518 (E_RNA) where: Base-Base interactions energy: -326.442 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.038 local terms energy: -153.630871 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 18.936 (S_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: 165 Temperature: 1.050000 Total energy: -376.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.493768 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -114.419 Base-Backbone interact. energy: -1.361 local terms energy: -127.238244 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -401.615596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.174682 (E_RNA) where: Base-Base interactions energy: -274.229 where: short stacking energy: -118.339 Base-Backbone interact. energy: -1.164 local terms energy: -143.781962 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -365.543480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653993 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -117.912 Base-Backbone interact. energy: 2.134 local terms energy: -137.935527 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -276.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.780847 (E_RNA) where: Base-Base interactions energy: -185.484 where: short stacking energy: -83.226 Base-Backbone interact. energy: -1.628 local terms energy: -98.668318 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -255.260769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.260769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.797948 (E_RNA) where: Base-Base interactions energy: -153.672 where: short stacking energy: -76.635 Base-Backbone interact. energy: -0.620 local terms energy: -107.506555 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -199.673629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.673629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.587736 (E_RNA) where: Base-Base interactions energy: -100.457 where: short stacking energy: -70.687 Base-Backbone interact. energy: 1.125 local terms energy: -104.255349 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -145.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.657673 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.131 local terms energy: -85.962666 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -480.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741034 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.015 local terms energy: -150.481387 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 18.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -476.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009962 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.286 local terms energy: -157.897596 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 15.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -456.496963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024968 (E_RNA) where: Base-Base interactions energy: -319.470 where: short stacking energy: -135.622 Base-Backbone interact. energy: 0.736 local terms energy: -155.290645 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 17.528 (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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -365.402227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066447 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.364 local terms energy: -120.160848 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -395.957014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.957014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.707390 (E_RNA) where: Base-Base interactions energy: -280.015 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.294 local terms energy: -131.398793 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 15.750 (S_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: 166 Temperature: 1.150000 Total energy: -334.852362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.852362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.136661 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.215 local terms energy: -126.428259 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 18.284 (S_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: 166 Temperature: 1.200000 Total energy: -281.015433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.151378 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.918 local terms energy: -112.035925 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 5.136 (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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -234.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375748 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.070 local terms energy: -97.779270 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -181.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.250509 (E_RNA) where: Base-Base interactions energy: -100.239 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.259 local terms energy: -92.153255 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -144.681925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.716255 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -44.730 Base-Backbone interact. energy: -0.817 local terms energy: -87.302123 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 16.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -475.555159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.555159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.062640 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.242 local terms energy: -157.419423 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 20.507 (S_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: 0.950000 Total energy: -456.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.902665 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.155 local terms energy: -154.182013 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 16.945 (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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -457.272809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404924 (E_RNA) where: Base-Base interactions energy: -325.652 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.005 local terms energy: -148.135984 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 16.132 (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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -401.150732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.150732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.290946 (E_RNA) where: Base-Base interactions energy: -269.293 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.101 local terms energy: -145.896825 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 14.140 (S_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: 167 Temperature: 1.100000 Total energy: -362.369761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.714985 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -114.496 Base-Backbone interact. energy: -1.112 local terms energy: -115.173780 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -314.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297960 (E_RNA) where: Base-Base interactions energy: -209.863 where: short stacking energy: -95.310 Base-Backbone interact. energy: 0.811 local terms energy: -122.245334 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 16.700 (S_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: 167 Temperature: 1.200000 Total energy: -276.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.240817 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.401 local terms energy: -109.598005 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -237.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.804602 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.508 local terms energy: -108.368952 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -132.961587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.961587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.507273 (E_RNA) where: Base-Base interactions energy: -63.598 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.045 local terms energy: -86.864625 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 17.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -140.805361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.438519 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -27.311 Base-Backbone interact. energy: 2.550 local terms energy: -80.548547 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 10.633 (S_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: 168 Temperature: 0.900000 Total energy: -463.790014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.539938 (E_RNA) where: Base-Base interactions energy: -319.101 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.044 local terms energy: -162.394779 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 17.750 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -477.936154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.936154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556794 (E_RNA) where: Base-Base interactions energy: -340.611 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.216 local terms energy: -155.729386 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 18.621 (S_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: 168 Temperature: 1.000000 Total energy: -469.796365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.796365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.426190 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.015 local terms energy: -151.211086 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -412.183488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.183488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.358179 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -124.893 Base-Backbone interact. energy: 0.051 local terms energy: -130.489393 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -349.180673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.180673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061512 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.896 local terms energy: -123.225106 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -329.982080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426430 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.616 local terms energy: -117.966610 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -25.062 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -285.948554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.948554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958219 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -73.006 Base-Backbone interact. energy: -1.562 local terms energy: -109.871894 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 4.010 (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: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -195.231348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391844 (E_RNA) where: Base-Base interactions energy: -100.857 where: short stacking energy: -47.434 Base-Backbone interact. energy: 0.128 local terms energy: -103.662815 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -160.529466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.721285 (E_RNA) where: Base-Base interactions energy: -88.425 where: short stacking energy: -52.410 Base-Backbone interact. energy: 0.139 local terms energy: -89.435467 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -182.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.462781 (E_RNA) where: Base-Base interactions energy: -86.448 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.372 local terms energy: -101.642661 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -465.083459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.083459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385601 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.148 local terms energy: -146.375574 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 21.302 (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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -475.311035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.311035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113784 (E_RNA) where: Base-Base interactions energy: -336.422 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.097 local terms energy: -156.792667 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 17.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -462.796625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442180 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.002 local terms energy: -151.836563 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 18.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -399.046813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.046813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.907285 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.679 local terms energy: -132.553033 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -355.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758249 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -107.077 Base-Backbone interact. energy: 0.717 local terms energy: -122.698112 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -331.468763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.301510 (E_RNA) where: Base-Base interactions energy: -218.368 where: short stacking energy: -110.258 Base-Backbone interact. energy: -1.308 local terms energy: -122.625559 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -272.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.039165 (E_RNA) where: Base-Base interactions energy: -170.112 where: short stacking energy: -82.413 Base-Backbone interact. energy: -0.352 local terms energy: -105.594772 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -163.899189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.899189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.008905 (E_RNA) where: Base-Base interactions energy: -80.032 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.381 local terms energy: -96.408589 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 12.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -164.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.408416 (E_RNA) where: Base-Base interactions energy: -84.817 where: short stacking energy: -62.068 Base-Backbone interact. energy: 0.908 local terms energy: -89.499847 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -149.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.276206 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -35.926 Base-Backbone interact. energy: 0.192 local terms energy: -93.366565 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -480.726648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.726648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710344 (E_RNA) where: Base-Base interactions energy: -341.008 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.437 local terms energy: -158.000884 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 17.984 (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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -454.422773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.422773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.924729 (E_RNA) where: Base-Base interactions energy: -314.834 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.575 local terms energy: -160.516157 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 21.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -466.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638857 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -133.977 Base-Backbone interact. energy: 0.081 local terms energy: -152.403126 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 18.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -402.917194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.917194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.888367 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.228 local terms energy: -134.351105 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 12.971 (S_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: 170 Temperature: 1.100000 Total energy: -364.413771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.604009 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -109.169 Base-Backbone interact. energy: -1.266 local terms energy: -120.110048 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -327.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908681 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.079 local terms energy: -117.741272 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -289.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.146812 (E_RNA) where: Base-Base interactions energy: -189.129 where: short stacking energy: -92.755 Base-Backbone interact. energy: 0.061 local terms energy: -108.078577 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 7.553 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -208.316989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681997 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.829 local terms energy: -96.151220 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 13.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -144.677459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.677459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.438662 (E_RNA) where: Base-Base interactions energy: -66.261 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.223 local terms energy: -91.954822 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 13.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -130.710022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.710022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.639981 (E_RNA) where: Base-Base interactions energy: -59.493 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.060 local terms energy: -80.250836 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -483.997406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192895 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.130 local terms energy: -166.211773 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 19.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -469.373811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648567 (E_RNA) where: Base-Base interactions energy: -332.273 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.102 local terms energy: -154.273586 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 17.275 (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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -431.573117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.573117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.138522 (E_RNA) where: Base-Base interactions energy: -295.015 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.218 local terms energy: -153.904929 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 17.565 (S_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: 171 Temperature: 1.050000 Total energy: -372.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.674162 (E_RNA) where: Base-Base interactions energy: -252.053 where: short stacking energy: -105.134 Base-Backbone interact. energy: -1.619 local terms energy: -128.125292 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -387.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692708 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.645 local terms energy: -124.199244 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 12.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -331.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.403018 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.211 local terms energy: -121.466044 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 15.743 (S_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: 171 Temperature: 1.200000 Total energy: -287.064510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.361914 (E_RNA) where: Base-Base interactions energy: -183.870 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.379 local terms energy: -108.113803 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -224.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.893051 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -54.743 Base-Backbone interact. energy: 1.691 local terms energy: -95.440048 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -11.161 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -149.481186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.481186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.446190 (E_RNA) where: Base-Base interactions energy: -66.444 where: short stacking energy: -38.476 Base-Backbone interact. energy: 0.945 local terms energy: -94.183035 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -158.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.739265 (E_RNA) where: Base-Base interactions energy: -81.839 where: short stacking energy: -46.695 Base-Backbone interact. energy: -0.976 local terms energy: -90.924409 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 14.763 (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: 172 Temperature: 0.900000 Total energy: -479.922539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698792 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.002 local terms energy: -147.411449 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 16.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -458.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335939 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.116 local terms energy: -146.380850 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 18.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -440.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.599460 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.020 local terms energy: -145.226573 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -351.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007535 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.656 local terms energy: -122.793551 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -402.443768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241496 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.289 local terms energy: -130.544403 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 18.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -333.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.489519 (E_RNA) where: Base-Base interactions energy: -217.237 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.615 local terms energy: -128.637308 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 13.362 (S_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: 172 Temperature: 1.200000 Total energy: -287.096082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.096082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300009 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.353 local terms energy: -116.147905 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -237.330865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.330865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995445 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.802 local terms energy: -110.129605 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -173.960560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.960560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.573143 (E_RNA) where: Base-Base interactions energy: -96.944 where: short stacking energy: -55.254 Base-Backbone interact. energy: 2.573 local terms energy: -89.273406 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -152.090699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.090699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.448100 (E_RNA) where: Base-Base interactions energy: -75.664 where: short stacking energy: -46.611 Base-Backbone interact. energy: -1.113 local terms energy: -84.987364 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -476.109200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337950 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.343 local terms energy: -166.049935 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 17.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -454.097646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.097646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092533 (E_RNA) where: Base-Base interactions energy: -323.061 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.760 local terms energy: -143.271569 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -461.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.723079 (E_RNA) where: Base-Base interactions energy: -330.444 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.879 local terms energy: -151.400009 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 21.265 (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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -403.892762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.892762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387452 (E_RNA) where: Base-Base interactions energy: -289.845 where: short stacking energy: -112.761 Base-Backbone interact. energy: -1.420 local terms energy: -126.122636 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 13.495 (S_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: 173 Temperature: 1.100000 Total energy: -348.787067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.787067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.658217 (E_RNA) where: Base-Base interactions energy: -231.731 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.865 local terms energy: -124.062619 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -346.870044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.870044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.394831 (E_RNA) where: Base-Base interactions energy: -223.325 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.454 local terms energy: -135.615983 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 12.525 (S_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: 173 Temperature: 1.200000 Total energy: -271.702386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.801910 (E_RNA) where: Base-Base interactions energy: -177.464 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.392 local terms energy: -104.266233 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -211.121019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.801446 (E_RNA) where: Base-Base interactions energy: -110.292 where: short stacking energy: -57.600 Base-Backbone interact. energy: -0.696 local terms energy: -106.030329 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -202.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.346101 (E_RNA) where: Base-Base interactions energy: -126.578 where: short stacking energy: -72.126 Base-Backbone interact. energy: 1.877 local terms energy: -85.645687 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -129.037966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.037966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074937 (E_RNA) where: Base-Base interactions energy: -62.566 where: short stacking energy: -39.625 Base-Backbone interact. energy: -0.561 local terms energy: -79.947764 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 14.037 (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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -474.157782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386030 (E_RNA) where: Base-Base interactions energy: -336.367 where: short stacking energy: -140.683 Base-Backbone interact. energy: 0.095 local terms energy: -157.114106 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 19.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -460.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714586 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.223 local terms energy: -160.802399 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 20.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -451.274606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.078989 (E_RNA) where: Base-Base interactions energy: -320.233 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.027 local terms energy: -149.819379 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 18.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -389.664747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043190 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -123.088 Base-Backbone interact. energy: 2.713 local terms energy: -126.091763 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -360.475869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136057 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.947 local terms energy: -127.177378 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 10.660 (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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -326.325280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.325280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.188519 (E_RNA) where: Base-Base interactions energy: -226.057 where: short stacking energy: -99.803 Base-Backbone interact. energy: -1.002 local terms energy: -113.786786 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -277.847812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.286920 (E_RNA) where: Base-Base interactions energy: -177.064 where: short stacking energy: -77.555 Base-Backbone interact. energy: 0.215 local terms energy: -106.653945 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -195.447275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.625782 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -54.376 Base-Backbone interact. energy: -0.516 local terms energy: -93.928835 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -208.474418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.474418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.774246 (E_RNA) where: Base-Base interactions energy: -122.861 where: short stacking energy: -58.438 Base-Backbone interact. energy: -1.101 local terms energy: -95.811377 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -118.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.822621 (E_RNA) where: Base-Base interactions energy: -48.658 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.378 local terms energy: -87.786573 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 18.670 (S_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: 175 Temperature: 0.900000 Total energy: -478.058473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.058473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645521 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.012 local terms energy: -155.392913 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 21.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -472.783598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.554318 (E_RNA) where: Base-Base interactions energy: -332.092 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.265 local terms energy: -158.196858 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 17.771 (S_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: 175 Temperature: 1.000000 Total energy: -439.816426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809824 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.069 local terms energy: -149.086800 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 17.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -397.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.337702 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -120.244 Base-Backbone interact. energy: -0.510 local terms energy: -129.806310 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 15.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -351.722088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647305 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.577 local terms energy: -112.404766 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -348.421182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.631118 (E_RNA) where: Base-Base interactions energy: -247.816 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.293 local terms energy: -115.521932 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 15.210 (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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -236.414816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.303743 (E_RNA) where: Base-Base interactions energy: -133.696 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.626 local terms energy: -110.981626 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -232.774855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.491493 (E_RNA) where: Base-Base interactions energy: -152.440 where: short stacking energy: -87.169 Base-Backbone interact. energy: 0.738 local terms energy: -91.789589 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -172.933404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.933404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.403910 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -42.342 Base-Backbone interact. energy: 1.758 local terms energy: -99.655848 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -130.032740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.032740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.357591 (E_RNA) where: Base-Base interactions energy: -54.591 where: short stacking energy: -26.308 Base-Backbone interact. energy: -1.832 local terms energy: -92.762054 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -470.263879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110944 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.130 local terms energy: -143.109224 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 13.847 (S_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: 176 Temperature: 0.950000 Total energy: -467.255517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976990 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.040 local terms energy: -150.808949 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 16.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -448.363257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.564089 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.014 local terms energy: -156.729422 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 17.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -393.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.031601 (E_RNA) where: Base-Base interactions energy: -281.874 where: short stacking energy: -115.175 Base-Backbone interact. energy: 0.894 local terms energy: -126.051554 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -354.480719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813859 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -92.209 Base-Backbone interact. energy: 2.679 local terms energy: -117.914069 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -290.276385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.276385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.952488 (E_RNA) where: Base-Base interactions energy: -192.650 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.210 local terms energy: -109.092250 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -245.410765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.410765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.912633 (E_RNA) where: Base-Base interactions energy: -139.604 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.176 local terms energy: -110.132621 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -206.775591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.687877 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -59.801 Base-Backbone interact. energy: -0.286 local terms energy: -94.835602 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -14.145 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -138.440435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.996744 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -27.669 Base-Backbone interact. energy: -1.431 local terms energy: -82.153950 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -146.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.616133 (E_RNA) where: Base-Base interactions energy: -64.183 where: short stacking energy: -42.617 Base-Backbone interact. energy: -1.421 local terms energy: -102.449129 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 18.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -469.592168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.592168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243369 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.020 local terms energy: -149.844879 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 20.651 (S_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: 177 Temperature: 0.950000 Total energy: -464.212002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.216794 (E_RNA) where: Base-Base interactions energy: -332.606 where: short stacking energy: -144.091 Base-Backbone interact. energy: 2.075 local terms energy: -151.685619 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 18.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -447.815189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.815189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.625121 (E_RNA) where: Base-Base interactions energy: -311.380 where: short stacking energy: -128.108 Base-Backbone interact. energy: -0.091 local terms energy: -151.154020 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -394.296122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.296122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.085940 (E_RNA) where: Base-Base interactions energy: -280.249 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.419 local terms energy: -123.418400 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -350.242815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.242815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815601 (E_RNA) where: Base-Base interactions energy: -240.056 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.814 local terms energy: -117.945820 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 8.573 (S_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: 1.150000 Total energy: -335.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421981 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -98.174 Base-Backbone interact. energy: 1.289 local terms energy: -113.684425 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 9.771 (S_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: 1.200000 Total energy: -253.069745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.069745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911153 (E_RNA) where: Base-Base interactions energy: -162.242 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.224 local terms energy: -104.445017 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 13.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -157.936707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.936707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497358 (E_RNA) where: Base-Base interactions energy: -78.220 where: short stacking energy: -28.698 Base-Backbone interact. energy: -1.119 local terms energy: -88.033731 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 7.187 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -128.926928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.975075 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.324 local terms energy: -87.835636 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -144.742351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.483619 (E_RNA) where: Base-Base interactions energy: -77.854 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.498 local terms energy: -80.131184 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: 6.968 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -474.195179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950109 (E_RNA) where: Base-Base interactions energy: -342.105 where: short stacking energy: -151.895 Base-Backbone interact. energy: 0.748 local terms energy: -149.592517 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -463.211573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308318 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.238 local terms energy: -142.308947 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 17.097 (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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -421.917664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.917664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899963 (E_RNA) where: Base-Base interactions energy: -309.078 where: short stacking energy: -127.917 Base-Backbone interact. energy: 0.222 local terms energy: -138.043682 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 24.982 (S_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: 178 Temperature: 1.050000 Total energy: -435.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054426 (E_RNA) where: Base-Base interactions energy: -314.104 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.114 local terms energy: -138.835897 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 17.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -365.817796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911507 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -102.406 Base-Backbone interact. energy: 3.050 local terms energy: -131.515230 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -302.457237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024689 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -79.203 Base-Backbone interact. energy: -1.314 local terms energy: -105.980622 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -250.481702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.481702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.957193 (E_RNA) where: Base-Base interactions energy: -142.803 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.137 local terms energy: -113.016476 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -218.620917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.620917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.782669 (E_RNA) where: Base-Base interactions energy: -138.497 where: short stacking energy: -65.307 Base-Backbone interact. energy: 0.291 local terms energy: -89.577113 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -218.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.174368 (E_RNA) where: Base-Base interactions energy: -143.145 where: short stacking energy: -53.527 Base-Backbone interact. energy: -0.573 local terms energy: -85.456019 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -120.860888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.860888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.542555 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -39.657 Base-Backbone interact. energy: 1.106 local terms energy: -87.848594 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -470.013522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314492 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.094 local terms energy: -158.120723 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 17.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -460.580036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.580036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201782 (E_RNA) where: Base-Base interactions energy: -324.924 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.007 local terms energy: -153.270741 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 17.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -406.525992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.525992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.376016 (E_RNA) where: Base-Base interactions energy: -290.331 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.238 local terms energy: -135.807698 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -444.641319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.867245 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.107 local terms energy: -143.145346 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -330.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.070906 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -101.950 Base-Backbone interact. energy: 0.408 local terms energy: -133.025427 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -327.861729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.861729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.439164 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.478 local terms energy: -122.815224 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -254.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.750972 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.720 local terms energy: -109.321403 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 10.263 (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: 179 Temperature: 1.250000 Total energy: -238.991165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.991165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402307 (E_RNA) where: Base-Base interactions energy: -138.387 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.419 local terms energy: -115.596250 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -212.291957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.959165 (E_RNA) where: Base-Base interactions energy: -122.848 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.162 local terms energy: -93.949628 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -116.428090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.428090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.687952 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.660 local terms energy: -87.148150 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 14.260 (S_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: 180 Temperature: 0.900000 Total energy: -472.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720350 (E_RNA) where: Base-Base interactions energy: -328.569 where: short stacking energy: -142.161 Base-Backbone interact. energy: -1.217 local terms energy: -158.933715 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 16.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -466.101334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.101334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.001732 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -153.369 Base-Backbone interact. energy: 0.812 local terms energy: -151.451021 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 20.900 (S_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: 180 Temperature: 1.000000 Total energy: -448.840363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260359 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.632 local terms energy: -141.011013 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -411.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.042206 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -121.884 Base-Backbone interact. energy: 3.217 local terms energy: -136.066747 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 14.598 (S_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: 180 Temperature: 1.100000 Total energy: -358.950867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.657450 (E_RNA) where: Base-Base interactions energy: -244.337 where: short stacking energy: -98.437 Base-Backbone interact. energy: -1.812 local terms energy: -120.508527 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 7.707 (S_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: 180 Temperature: 1.150000 Total energy: -322.593956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.593956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295103 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.921 local terms energy: -115.558885 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 11.701 (S_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: 180 Temperature: 1.200000 Total energy: -219.015574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.137915 (E_RNA) where: Base-Base interactions energy: -116.064 where: short stacking energy: -60.329 Base-Backbone interact. energy: 0.654 local terms energy: -109.728499 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 6.122 (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: 180 Temperature: 1.250000 Total energy: -243.973673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.973673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911422 (E_RNA) where: Base-Base interactions energy: -141.525 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.636 local terms energy: -106.750384 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -202.417831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.417831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.905813 (E_RNA) where: Base-Base interactions energy: -124.505 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.287 local terms energy: -85.568142 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -152.220411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.220411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.082606 (E_RNA) where: Base-Base interactions energy: -63.256 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.235 local terms energy: -100.591506 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -469.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502828 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.104 local terms energy: -156.079495 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 17.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -450.353996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883552 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -125.222 Base-Backbone interact. energy: -1.089 local terms energy: -151.996942 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -447.616024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.616024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.877406 (E_RNA) where: Base-Base interactions energy: -319.390 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.008 local terms energy: -147.479615 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 19.261 (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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -419.823626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.128132 (E_RNA) where: Base-Base interactions energy: -307.070 where: short stacking energy: -122.082 Base-Backbone interact. energy: -1.101 local terms energy: -125.957350 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 14.305 (S_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: 181 Temperature: 1.100000 Total energy: -372.398661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.398661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.123407 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.310 local terms energy: -127.790056 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 9.725 (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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -342.087998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.087998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.937704 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -107.308 Base-Backbone interact. energy: 0.548 local terms energy: -117.173343 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 12.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -266.569805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.569805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.971212 (E_RNA) where: Base-Base interactions energy: -189.182 where: short stacking energy: -75.618 Base-Backbone interact. energy: 0.922 local terms energy: -97.699691 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 15.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -197.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.079644 (E_RNA) where: Base-Base interactions energy: -105.608 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.471 local terms energy: -97.000435 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -241.768662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.768662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.909173 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.233 local terms energy: -99.998702 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -146.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.965598 (E_RNA) where: Base-Base interactions energy: -73.896 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.995 local terms energy: -82.077633 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -472.705406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.705406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.911331 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.019 local terms energy: -158.715021 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 18.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -452.030834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.030834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.808365 (E_RNA) where: Base-Base interactions energy: -318.125 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.034 local terms energy: -147.649613 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -452.524021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.524021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.599063 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.074 local terms energy: -151.807866 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -414.253750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.957924 (E_RNA) where: Base-Base interactions energy: -282.428 where: short stacking energy: -124.932 Base-Backbone interact. energy: -1.077 local terms energy: -148.453505 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 17.704 (S_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: 182 Temperature: 1.100000 Total energy: -356.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.229192 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.469 local terms energy: -123.076595 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -367.997973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.997973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.587674 (E_RNA) where: Base-Base interactions energy: -244.590 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.154 local terms energy: -134.843776 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -30.826 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -257.443371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.443371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158947 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -73.382 Base-Backbone interact. energy: 0.220 local terms energy: -107.042677 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 11.716 (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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -192.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140292 (E_RNA) where: Base-Base interactions energy: -104.935 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.832 local terms energy: -94.952950 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -233.456941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.052476 (E_RNA) where: Base-Base interactions energy: -143.950 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.591 local terms energy: -101.511026 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -160.498710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.508995 (E_RNA) where: Base-Base interactions energy: -73.684 where: short stacking energy: -45.507 Base-Backbone interact. energy: -0.918 local terms energy: -90.906920 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -473.917742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132669 (E_RNA) where: Base-Base interactions energy: -329.180 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.016 local terms energy: -163.936692 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 19.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -467.453279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.980377 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.179 local terms energy: -154.766741 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 14.527 (S_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: 183 Temperature: 1.000000 Total energy: -440.866554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.866554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.471618 (E_RNA) where: Base-Base interactions energy: -305.536 where: short stacking energy: -126.483 Base-Backbone interact. energy: -0.053 local terms energy: -144.882604 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -35.886 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -414.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314778 (E_RNA) where: Base-Base interactions energy: -295.571 where: short stacking energy: -114.877 Base-Backbone interact. energy: 0.023 local terms energy: -134.766120 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 15.651 (S_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: 183 Temperature: 1.100000 Total energy: -375.482315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.482315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859897 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.569 local terms energy: -124.894132 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 6.378 (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: 183 Temperature: 1.150000 Total energy: -354.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.906169 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.163 local terms energy: -124.378108 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -272.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411452 (E_RNA) where: Base-Base interactions energy: -176.617 where: short stacking energy: -82.820 Base-Backbone interact. energy: -1.235 local terms energy: -111.751939 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 17.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -268.592825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.592825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.687205 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.295 local terms energy: -116.472112 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -185.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.256033 (E_RNA) where: Base-Base interactions energy: -100.090 where: short stacking energy: -51.622 Base-Backbone interact. energy: -1.023 local terms energy: -91.142379 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -144.871870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.871870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.271653 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -32.439 Base-Backbone interact. energy: -1.261 local terms energy: -89.844590 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 15.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -477.155832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.155832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728583 (E_RNA) where: Base-Base interactions energy: -332.296 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.028 local terms energy: -161.404190 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 16.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -471.152906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388214 (E_RNA) where: Base-Base interactions energy: -331.652 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.735222 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 18.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -439.437485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.437485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.616137 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.171 local terms energy: -138.028794 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 14.179 (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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -435.651502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.651502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.701334 (E_RNA) where: Base-Base interactions energy: -311.503 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.583 local terms energy: -133.615286 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -371.991709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978976 (E_RNA) where: Base-Base interactions energy: -247.486 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.472 local terms energy: -133.021421 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -350.450553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.450553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.136244 (E_RNA) where: Base-Base interactions energy: -247.829 where: short stacking energy: -101.969 Base-Backbone interact. energy: 1.483 local terms energy: -114.790430 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -296.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243032 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.025 local terms energy: -117.345509 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 12.716 (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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -245.007888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.007888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.354920 (E_RNA) where: Base-Base interactions energy: -162.027 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.826 local terms energy: -94.501990 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -174.943603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.943603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.436565 (E_RNA) where: Base-Base interactions energy: -104.624 where: short stacking energy: -54.594 Base-Backbone interact. energy: -0.741 local terms energy: -77.071551 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -142.500393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.500393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357828 (E_RNA) where: Base-Base interactions energy: -89.577 where: short stacking energy: -46.933 Base-Backbone interact. energy: 1.983 local terms energy: -79.830163 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 21.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -477.843996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.843996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842430 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.022 local terms energy: -167.278437 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -462.013041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.013041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.625372 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -134.518 Base-Backbone interact. energy: 0.812 local terms energy: -156.592944 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 14.612 (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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -469.588321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.588321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.711466 (E_RNA) where: Base-Base interactions energy: -340.510 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.159 local terms energy: -148.129729 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 19.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -440.756143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421996 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.358 local terms energy: -141.925075 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -349.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.158480 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -97.002 Base-Backbone interact. energy: -0.557 local terms energy: -105.152267 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -331.032987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020080 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.837 local terms energy: -123.687794 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -280.945432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.945432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.532094 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.895 local terms energy: -108.891885 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -201.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.440913 (E_RNA) where: Base-Base interactions energy: -112.210 where: short stacking energy: -58.618 Base-Backbone interact. energy: -1.052 local terms energy: -96.179298 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -249.610702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.610702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.150729 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -72.504 Base-Backbone interact. energy: 0.250 local terms energy: -97.997690 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -132.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734164 (E_RNA) where: Base-Base interactions energy: -65.766 where: short stacking energy: -38.208 Base-Backbone interact. energy: -1.749 local terms energy: -78.219172 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -479.372627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522595 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -146.996 Base-Backbone interact. energy: 0.756 local terms energy: -163.522253 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -440.394215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.394215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.165144 (E_RNA) where: Base-Base interactions energy: -314.568 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.448 local terms energy: -140.148559 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 14.771 (S_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: 186 Temperature: 1.000000 Total energy: -458.399867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.399867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948592 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.302 local terms energy: -150.652006 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 19.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -451.031958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813969 (E_RNA) where: Base-Base interactions energy: -324.924 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.021 local terms energy: -137.868966 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 11.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -336.553680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.553680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396422 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.237 local terms energy: -117.892066 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -27.371 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -337.181324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.181324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.273400 (E_RNA) where: Base-Base interactions energy: -222.032 where: short stacking energy: -103.699 Base-Backbone interact. energy: 0.459 local terms energy: -124.700496 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -249.866320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.008021 (E_RNA) where: Base-Base interactions energy: -162.900 where: short stacking energy: -56.873 Base-Backbone interact. energy: 0.154 local terms energy: -96.262037 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -187.928966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.928966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.574331 (E_RNA) where: Base-Base interactions energy: -105.798 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.480 local terms energy: -95.894360 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -263.617819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.044010 (E_RNA) where: Base-Base interactions energy: -162.787 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.750 local terms energy: -116.932114 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 15.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -148.591222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.772344 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -42.391 Base-Backbone interact. energy: -0.700 local terms energy: -90.353704 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 9.181 (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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -476.477308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.477308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114879 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.015 local terms energy: -158.273405 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 18.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -459.500930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.500930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220374 (E_RNA) where: Base-Base interactions energy: -314.195 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.004 local terms energy: -165.021882 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -421.476515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.476515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.024928 (E_RNA) where: Base-Base interactions energy: -284.195 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.466 local terms energy: -148.363910 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 11.548 (S_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: 187 Temperature: 1.050000 Total energy: -417.254220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.254220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.518797 (E_RNA) where: Base-Base interactions energy: -289.455 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.921 local terms energy: -145.142704 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 18.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -330.264764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.264764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103432 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -97.022 Base-Backbone interact. energy: -1.235 local terms energy: -114.164682 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 15.839 (S_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: 187 Temperature: 1.150000 Total energy: -361.264379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.264379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023466 (E_RNA) where: Base-Base interactions energy: -238.634 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.030 local terms energy: -133.694276 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -280.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752775 (E_RNA) where: Base-Base interactions energy: -187.710 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.158 local terms energy: -100.884409 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -18.813 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -259.530371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.530371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884867 (E_RNA) where: Base-Base interactions energy: -172.093 where: short stacking energy: -64.397 Base-Backbone interact. energy: -0.456 local terms energy: -100.335691 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -194.317937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.317937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751082 (E_RNA) where: Base-Base interactions energy: -115.347 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.324 local terms energy: -85.366292 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -158.949062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.230702 (E_RNA) where: Base-Base interactions energy: -84.432 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.378 local terms energy: -84.420729 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -477.164399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.707635 (E_RNA) where: Base-Base interactions energy: -342.011 where: short stacking energy: -149.688 Base-Backbone interact. energy: 0.450 local terms energy: -153.146059 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 17.543 (S_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: 188 Temperature: 0.950000 Total energy: -470.726312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123792 (E_RNA) where: Base-Base interactions energy: -335.990 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.846 local terms energy: -152.288246 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 18.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -435.096610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.626971 (E_RNA) where: Base-Base interactions energy: -304.844 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.208 local terms energy: -144.575916 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 14.530 (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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -392.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.985241 (E_RNA) where: Base-Base interactions energy: -267.159 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.697 local terms energy: -138.128985 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -375.801716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540968 (E_RNA) where: Base-Base interactions energy: -248.665 where: short stacking energy: -103.856 Base-Backbone interact. energy: -2.558 local terms energy: -133.894040 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -318.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559119 (E_RNA) where: Base-Base interactions energy: -198.096 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.666 local terms energy: -128.797013 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -275.552313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.552313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.403530 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.507 local terms energy: -111.733620 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -286.974217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.811382 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -86.616 Base-Backbone interact. energy: 1.164 local terms energy: -109.567741 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 12.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -182.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.789934 (E_RNA) where: Base-Base interactions energy: -109.104 where: short stacking energy: -57.917 Base-Backbone interact. energy: 2.047 local terms energy: -87.733506 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -155.724158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.724158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.796829 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.930 local terms energy: -78.707578 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -477.673483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.622067 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.020 local terms energy: -162.522601 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 17.949 (S_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: 0.950000 Total energy: -452.884143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.884143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189102 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -126.308 Base-Backbone interact. energy: 0.290 local terms energy: -148.347871 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -449.737212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.737212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325729 (E_RNA) where: Base-Base interactions energy: -320.445 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.066 local terms energy: -145.814772 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 16.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -396.049449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.472428 (E_RNA) where: Base-Base interactions energy: -270.916 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.701 local terms energy: -144.855266 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 20.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -350.338047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.338047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.543035 (E_RNA) where: Base-Base interactions energy: -235.675 where: short stacking energy: -99.057 Base-Backbone interact. energy: 0.061 local terms energy: -123.928797 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 9.205 (S_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: 189 Temperature: 1.150000 Total energy: -318.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924496 (E_RNA) where: Base-Base interactions energy: -211.466 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.607 local terms energy: -118.851570 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -307.835145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.835145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792478 (E_RNA) where: Base-Base interactions energy: -209.364 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.245 local terms energy: -110.183049 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -262.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514255 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.853 local terms energy: -110.224065 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -189.603360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.105108 (E_RNA) where: Base-Base interactions energy: -109.138 where: short stacking energy: -53.110 Base-Backbone interact. energy: -0.417 local terms energy: -90.550795 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -193.040709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.918190 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.217 local terms energy: -83.257186 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -466.086113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160542 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.173 local terms energy: -154.957537 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 19.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -451.593023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.011275 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -133.478 Base-Backbone interact. energy: -1.434 local terms energy: -146.942592 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 11.418 (S_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: 190 Temperature: 1.000000 Total energy: -438.364653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.364653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.072315 (E_RNA) where: Base-Base interactions energy: -316.538 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.218 local terms energy: -137.316195 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 15.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -378.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.580304 (E_RNA) where: Base-Base interactions energy: -280.564 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.037 local terms energy: -118.979111 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 20.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -343.982828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.982828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389843 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.445 local terms energy: -130.479881 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -315.041966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.041966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.624143 (E_RNA) where: Base-Base interactions energy: -200.957 where: short stacking energy: -85.869 Base-Backbone interact. energy: -1.266 local terms energy: -121.401946 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 8.582 (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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -273.211973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.830330 (E_RNA) where: Base-Base interactions energy: -181.096 where: short stacking energy: -90.490 Base-Backbone interact. energy: -1.670 local terms energy: -104.064153 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -229.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.198521 (E_RNA) where: Base-Base interactions energy: -137.028 where: short stacking energy: -64.819 Base-Backbone interact. energy: 0.107 local terms energy: -100.277675 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -198.355560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.355560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.063710 (E_RNA) where: Base-Base interactions energy: -128.595 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.320 local terms energy: -84.411057 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -198.571896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.571896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.561521 (E_RNA) where: Base-Base interactions energy: -115.326 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.179 local terms energy: -95.055749 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 11.990 (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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -474.904187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121608 (E_RNA) where: Base-Base interactions energy: -332.817 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.043 local terms energy: -160.262285 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -451.873089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.873089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256558 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.007 local terms energy: -142.481681 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 18.383 (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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -447.765788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.765788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582288 (E_RNA) where: Base-Base interactions energy: -324.921 where: short stacking energy: -139.133 Base-Backbone interact. energy: 2.906 local terms energy: -138.567942 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 12.817 (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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -389.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.141049 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -116.459 Base-Backbone interact. energy: 0.525 local terms energy: -143.898375 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -350.525709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.525709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923929 (E_RNA) where: Base-Base interactions energy: -245.438 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.242 local terms energy: -113.243484 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -314.901396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.901396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.269994 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.154 local terms energy: -119.096360 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -264.696908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.696908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.956165 (E_RNA) where: Base-Base interactions energy: -167.328 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.354 local terms energy: -106.274619 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -233.871775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.871775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043548 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -75.652 Base-Backbone interact. energy: -0.408 local terms energy: -91.597503 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -184.764431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.992700 (E_RNA) where: Base-Base interactions energy: -111.036 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.408 local terms energy: -83.824994 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -159.641851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.469694 (E_RNA) where: Base-Base interactions energy: -87.094 where: short stacking energy: -56.241 Base-Backbone interact. energy: 0.200 local terms energy: -85.575445 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 12.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -477.412943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.412943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774058 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -150.975 Base-Backbone interact. energy: 0.653 local terms energy: -149.980278 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 19.361 (S_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: 192 Temperature: 0.950000 Total energy: -463.164871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592286 (E_RNA) where: Base-Base interactions energy: -326.711 where: short stacking energy: -143.399 Base-Backbone interact. energy: 1.392 local terms energy: -156.273024 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 18.427 (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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -442.631233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.337802 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.189 local terms energy: -142.927112 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 16.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -362.522153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.522153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.080174 (E_RNA) where: Base-Base interactions energy: -256.284 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.535 local terms energy: -124.604847 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 18.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -343.569491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.569491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.246094 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.712 local terms energy: -121.255548 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -313.509964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484970 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.206 local terms energy: -126.969995 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -259.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988077 (E_RNA) where: Base-Base interactions energy: -171.506 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.937 local terms energy: -102.545213 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -206.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.613712 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -57.508 Base-Backbone interact. energy: -0.330 local terms energy: -92.618710 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -206.302395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.302395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.754828 (E_RNA) where: Base-Base interactions energy: -115.024 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.549 local terms energy: -103.182186 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -132.770599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.770599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.466259 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.752 local terms energy: -83.389145 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 17.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -481.013928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703764 (E_RNA) where: Base-Base interactions energy: -343.240 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.001 local terms energy: -155.847580 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 17.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -457.664331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.664331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636826 (E_RNA) where: Base-Base interactions energy: -324.807 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.042 local terms energy: -148.788240 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -452.134279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.478178 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.074 local terms energy: -143.428556 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 17.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -391.160065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.160065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.191625 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.026 local terms energy: -138.400010 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 11.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -313.033889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.033889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.044534 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.808 local terms energy: -114.147689 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 12.011 (S_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: 193 Temperature: 1.150000 Total energy: -325.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.923844 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.125 local terms energy: -134.355832 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -266.931249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.931249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.331588 (E_RNA) where: Base-Base interactions energy: -174.569 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.489 local terms energy: -104.277365 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 12.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -220.291655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.291655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.469088 (E_RNA) where: Base-Base interactions energy: -126.499 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.754 local terms energy: -103.215921 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -200.236963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.236963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.661128 (E_RNA) where: Base-Base interactions energy: -109.029 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.031 local terms energy: -95.600737 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -116.749133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.749133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.448747 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -36.775 Base-Backbone interact. energy: 1.871 local terms energy: -85.630836 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 15.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -478.152973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710356 (E_RNA) where: Base-Base interactions energy: -338.304 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.016 local terms energy: -156.390060 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 16.557 (S_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: 194 Temperature: 0.950000 Total energy: -461.794328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.794328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144828 (E_RNA) where: Base-Base interactions energy: -319.936 where: short stacking energy: -145.421 Base-Backbone interact. energy: -0.192 local terms energy: -157.017117 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -452.805101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.391123 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.008 local terms energy: -144.793322 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -380.156585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.609233 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -116.046 Base-Backbone interact. energy: -1.135 local terms energy: -125.888325 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -331.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453164 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.301 local terms energy: -128.837246 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 13.338 (S_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: 194 Temperature: 1.150000 Total energy: -314.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.418749 (E_RNA) where: Base-Base interactions energy: -210.205 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.145 local terms energy: -114.270508 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -285.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.728462 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -84.024 Base-Backbone interact. energy: 1.348 local terms energy: -121.907723 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 19.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -254.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765616 (E_RNA) where: Base-Base interactions energy: -169.795 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.147 local terms energy: -95.823887 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 10.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -233.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.039611 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -69.551 Base-Backbone interact. energy: -1.134 local terms energy: -107.488991 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -149.863207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.863207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.411424 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -28.532 Base-Backbone interact. energy: -0.572 local terms energy: -90.092217 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -478.245345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.245345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.582226 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.007 local terms energy: -144.245306 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 17.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -472.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.993910 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.045 local terms energy: -157.928406 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 20.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -447.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.748159 (E_RNA) where: Base-Base interactions energy: -314.709 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.896 local terms energy: -144.143504 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 12.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -387.047421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.524360 (E_RNA) where: Base-Base interactions energy: -265.523 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.248 local terms energy: -134.754175 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 13.477 (S_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: 195 Temperature: 1.100000 Total energy: -353.206981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.206981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.069432 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -110.209 Base-Backbone interact. energy: 1.758 local terms energy: -118.142804 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -302.491007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619759 (E_RNA) where: Base-Base interactions energy: -208.549 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.750 local terms energy: -97.321029 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -298.698151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.698151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269061 (E_RNA) where: Base-Base interactions energy: -199.765 where: short stacking energy: -93.172 Base-Backbone interact. energy: -1.236 local terms energy: -112.268289 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -276.067845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.067845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.007576 (E_RNA) where: Base-Base interactions energy: -172.856 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.301 local terms energy: -112.850921 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -230.562273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.562273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653519 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.280 local terms energy: -88.527454 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 14.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -169.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402799 (E_RNA) where: Base-Base interactions energy: -85.675 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.121 local terms energy: -91.158178 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -466.701946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392146 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.383 local terms energy: -150.260120 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 19.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -460.275723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283003 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.487 local terms energy: -145.045304 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -443.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.980295 (E_RNA) where: Base-Base interactions energy: -312.800 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.152 local terms energy: -144.028087 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -403.544293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.544293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.480430 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.547 local terms energy: -131.643645 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 15.936 (S_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: 196 Temperature: 1.100000 Total energy: -319.466170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.466170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.024457 (E_RNA) where: Base-Base interactions energy: -210.186 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.641 local terms energy: -118.198172 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 9.558 (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: 196 Temperature: 1.150000 Total energy: -289.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.542938 (E_RNA) where: Base-Base interactions energy: -194.077 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.502 local terms energy: -104.972380 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -270.173255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.203486 (E_RNA) where: Base-Base interactions energy: -178.011 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.297 local terms energy: -102.895370 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 11.030 (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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -293.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.987682 (E_RNA) where: Base-Base interactions energy: -195.706 where: short stacking energy: -100.952 Base-Backbone interact. energy: 0.371 local terms energy: -106.652948 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -222.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.366913 (E_RNA) where: Base-Base interactions energy: -143.246 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.558 local terms energy: -91.562699 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -163.372137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.372137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.860069 (E_RNA) where: Base-Base interactions energy: -86.828 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.380 local terms energy: -84.651868 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 8.488 (S_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: 197 Temperature: 0.900000 Total energy: -469.781655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568169 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.009 local terms energy: -155.429506 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 20.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -467.870604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.870604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.328835 (E_RNA) where: Base-Base interactions energy: -326.547 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.183 local terms energy: -156.599518 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -450.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308319 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -140.257 Base-Backbone interact. energy: -0.088 local terms energy: -145.895046 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -382.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.462028 (E_RNA) where: Base-Base interactions energy: -269.120 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.616 local terms energy: -124.726777 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -328.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.858562 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.301 local terms energy: -122.947732 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -274.227320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.730905 (E_RNA) where: Base-Base interactions energy: -168.175 where: short stacking energy: -80.305 Base-Backbone interact. energy: 0.898 local terms energy: -118.454274 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 11.504 (S_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: 197 Temperature: 1.200000 Total energy: -265.342771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.250595 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -73.002 Base-Backbone interact. energy: 0.095 local terms energy: -107.835886 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -238.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.619057 (E_RNA) where: Base-Base interactions energy: -154.322 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.099 local terms energy: -97.198788 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -253.041944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.041944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.230400 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.659 local terms energy: -112.698729 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -134.271560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.271560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954621 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -35.108 Base-Backbone interact. energy: 0.940 local terms energy: -81.870590 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -464.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092506 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.009 local terms energy: -156.754940 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 22.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -472.496262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610071 (E_RNA) where: Base-Base interactions energy: -325.661 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.167 local terms energy: -164.565251 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 17.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -449.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165922 (E_RNA) where: Base-Base interactions energy: -321.950 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.815 local terms energy: -147.400992 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 20.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -419.783489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.783489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.043636 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.899 local terms energy: -133.851772 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -346.009970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.468488 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -103.080 Base-Backbone interact. energy: -0.880 local terms energy: -131.842776 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -282.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.577293 (E_RNA) where: Base-Base interactions energy: -179.499 where: short stacking energy: -84.673 Base-Backbone interact. energy: 0.904 local terms energy: -113.982194 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 10.118 (S_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: 198 Temperature: 1.200000 Total energy: -257.253401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.253401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.653676 (E_RNA) where: Base-Base interactions energy: -163.696 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.181 local terms energy: -100.776983 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -241.082745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.600225 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.112 local terms energy: -97.493863 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -242.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.088311 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -73.891 Base-Backbone interact. energy: 3.120 local terms energy: -99.323246 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -132.535312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.535312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396995 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -49.691 Base-Backbone interact. energy: -1.550 local terms energy: -80.112937 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -482.600167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.600167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348204 (E_RNA) where: Base-Base interactions energy: -336.531 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.004 local terms energy: -163.813809 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -451.663540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.219967 (E_RNA) where: Base-Base interactions energy: -326.573 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.789 local terms energy: -144.133514 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 19.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -461.674463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353165 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.013 local terms energy: -147.866791 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 17.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -442.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915809 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.694 local terms energy: -148.046546 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 15.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -366.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.874544 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.155 local terms energy: -121.837349 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.306 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: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -277.982973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.982973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.567036 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.426 local terms energy: -105.938262 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 8.584 (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: 199 Temperature: 1.200000 Total energy: -275.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.743036 (E_RNA) where: Base-Base interactions energy: -176.168 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.394 local terms energy: -108.305340 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -265.032617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.032617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.386543 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.690 local terms energy: -114.635291 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -235.472804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.472804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.995440 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.216 local terms energy: -93.177206 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -128.592307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.592307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.489580 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.191 local terms energy: -68.400023 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -485.864554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.864554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568393 (E_RNA) where: Base-Base interactions energy: -346.368 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.364 local terms energy: -158.836236 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 19.704 (S_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: 200 Temperature: 0.950000 Total energy: -461.265415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.265415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681548 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.037 local terms energy: -146.867179 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -446.304528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.304528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727407 (E_RNA) where: Base-Base interactions energy: -310.048 where: short stacking energy: -126.220 Base-Backbone interact. energy: -0.352 local terms energy: -146.327647 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 10.423 (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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -457.607028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873771 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.015 local terms energy: -152.895171 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 19.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -351.404504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.043255 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -113.040 Base-Backbone interact. energy: -1.735 local terms energy: -124.200533 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 11.639 (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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -255.687893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.687893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493369 (E_RNA) where: Base-Base interactions energy: -159.587 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.206 local terms energy: -103.701008 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 7.805 (S_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: 200 Temperature: 1.200000 Total energy: -256.092446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.092446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724621 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.504 local terms energy: -116.768559 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -265.388877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227284 (E_RNA) where: Base-Base interactions energy: -162.397 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.620 local terms energy: -111.210539 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -240.386335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.386335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.230418 (E_RNA) where: Base-Base interactions energy: -160.286 where: short stacking energy: -71.064 Base-Backbone interact. energy: 0.959 local terms energy: -93.903538 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.053459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.053459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.743076 (E_RNA) where: Base-Base interactions energy: -46.815 where: short stacking energy: -40.467 Base-Backbone interact. energy: 0.417 local terms energy: -79.574847 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 9.690 (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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -462.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.488948 (E_RNA) where: Base-Base interactions energy: -330.435 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.032 local terms energy: -152.022722 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 19.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -464.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571004 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.184 local terms energy: -143.620052 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 13.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -434.313891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.313891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590293 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.343 local terms energy: -143.852852 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -449.128356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.128356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486615 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.031 local terms energy: -151.729224 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 22.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -322.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.371836 (E_RNA) where: Base-Base interactions energy: -208.762 where: short stacking energy: -81.790 Base-Backbone interact. energy: -1.759 local terms energy: -117.850443 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 5.719 (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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -274.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.652617 (E_RNA) where: Base-Base interactions energy: -167.066 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.278 local terms energy: -114.308042 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -252.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091633 (E_RNA) where: Base-Base interactions energy: -170.164 where: short stacking energy: -101.845 Base-Backbone interact. energy: 0.649 local terms energy: -93.576565 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 10.160 (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: 201 Temperature: 1.250000 Total energy: -261.559359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.559359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.430424 (E_RNA) where: Base-Base interactions energy: -158.105 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.768 local terms energy: -112.719930 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -246.967393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.967393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.617673 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.283 local terms energy: -98.747381 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -121.123393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.123393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.632316 (E_RNA) where: Base-Base interactions energy: -54.119 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.988 local terms energy: -79.921169 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -461.262687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.262687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515062 (E_RNA) where: Base-Base interactions energy: -313.905 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.144 local terms energy: -156.466092 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -464.771885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.771885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425116 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.058 local terms energy: -151.479542 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -459.266370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.424387 (E_RNA) where: Base-Base interactions energy: -322.964 where: short stacking energy: -147.760 Base-Backbone interact. energy: 3.110 local terms energy: -159.570163 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 20.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -431.939347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013104 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.015 local terms energy: -136.976895 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -323.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.163862 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -98.963 Base-Backbone interact. energy: 1.083 local terms energy: -127.535705 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 9.384 (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: 202 Temperature: 1.150000 Total energy: -307.350048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.350048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.890898 (E_RNA) where: Base-Base interactions energy: -211.569 where: short stacking energy: -82.947 Base-Backbone interact. energy: 2.032 local terms energy: -109.377630 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -266.799895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.799895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.589657 (E_RNA) where: Base-Base interactions energy: -178.536 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.362 local terms energy: -105.446329 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -260.423079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.423079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.089051 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -62.706 Base-Backbone interact. energy: -1.102 local terms energy: -93.670149 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -257.272684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.272684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.446369 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -64.898 Base-Backbone interact. energy: 0.137 local terms energy: -96.947962 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -124.672453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.672453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.956131 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -30.685 Base-Backbone interact. energy: 0.172 local terms energy: -84.211684 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -466.994245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698376 (E_RNA) where: Base-Base interactions energy: -318.308 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.754 local terms energy: -161.636483 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -464.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571583 (E_RNA) where: Base-Base interactions energy: -334.225 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.002 local terms energy: -147.344616 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 16.916 (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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -456.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.749637 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -138.378 Base-Backbone interact. energy: 2.487 local terms energy: -146.963259 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 16.830 (S_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: 203 Temperature: 1.050000 Total energy: -428.884127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.884127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.312706 (E_RNA) where: Base-Base interactions energy: -304.139 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.129 local terms energy: -140.342036 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -326.040394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.040394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.000796 (E_RNA) where: Base-Base interactions energy: -220.829 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.273 local terms energy: -114.899022 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 9.960 (S_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: 203 Temperature: 1.150000 Total energy: -323.579824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.343424 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.909 local terms energy: -118.685321 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -251.493776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.260961 (E_RNA) where: Base-Base interactions energy: -158.934 where: short stacking energy: -76.808 Base-Backbone interact. energy: 1.749 local terms energy: -112.076584 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 17.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -265.723815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.723815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.495848 (E_RNA) where: Base-Base interactions energy: -187.169 where: short stacking energy: -71.988 Base-Backbone interact. energy: -1.278 local terms energy: -87.048153 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -210.251516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.251516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969883 (E_RNA) where: Base-Base interactions energy: -119.932 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.282 local terms energy: -98.755468 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -140.513129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.513129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.432465 (E_RNA) where: Base-Base interactions energy: -74.709 where: short stacking energy: -53.188 Base-Backbone interact. energy: -1.122 local terms energy: -86.600701 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 21.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -468.656695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.656695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809191 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.041 local terms energy: -144.608530 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -449.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024376 (E_RNA) where: Base-Base interactions energy: -327.899 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.172 local terms energy: -140.482215 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 17.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -430.805414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.805414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115930 (E_RNA) where: Base-Base interactions energy: -299.089 where: short stacking energy: -125.103 Base-Backbone interact. energy: -1.198 local terms energy: -145.828584 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 15.311 (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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -458.404544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.107796 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.617 local terms energy: -157.225742 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 17.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -352.382663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.382663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.990478 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.137 local terms energy: -126.341338 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -313.665870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.887105 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.049 local terms energy: -107.140695 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 14.221 (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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -276.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.528134 (E_RNA) where: Base-Base interactions energy: -181.593 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.236 local terms energy: -99.698684 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -241.710793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.710793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.972270 (E_RNA) where: Base-Base interactions energy: -153.674 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.422 local terms energy: -100.875953 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -202.940721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.940721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.523625 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -63.873 Base-Backbone interact. energy: 2.741 local terms energy: -100.080940 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 13.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -147.216005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.216005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.275236 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -32.721 Base-Backbone interact. energy: -1.692 local terms energy: -75.256264 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 10.059 (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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -468.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.757578 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.096 local terms energy: -151.294762 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 15.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -439.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696373 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.240 local terms energy: -148.994500 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -452.698898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.698898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618474 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.142 local terms energy: -151.042377 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 15.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -461.829314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.917020 (E_RNA) where: Base-Base interactions energy: -323.797 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.227 local terms energy: -154.893336 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 17.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -344.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.097058 (E_RNA) where: Base-Base interactions energy: -214.628 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.120 local terms energy: -140.348919 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -336.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732806 (E_RNA) where: Base-Base interactions energy: -219.825 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.874 local terms energy: -127.034093 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -274.671775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.671775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.329603 (E_RNA) where: Base-Base interactions energy: -167.547 where: short stacking energy: -84.920 Base-Backbone interact. energy: -1.043 local terms energy: -111.740320 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -254.223735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.223735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.464696 (E_RNA) where: Base-Base interactions energy: -169.449 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.494 local terms energy: -92.521961 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -186.549577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.549577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067288 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -46.169 Base-Backbone interact. energy: -0.154 local terms energy: -109.237131 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -146.424360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.424360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.635014 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -34.001 Base-Backbone interact. energy: 3.311 local terms energy: -75.586859 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: 5.813 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -448.437277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.437277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.253674 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -133.963 Base-Backbone interact. energy: 0.088 local terms energy: -150.540090 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 21.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -463.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.684714 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.198 local terms energy: -138.158974 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 18.162 (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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -466.418363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619425 (E_RNA) where: Base-Base interactions energy: -327.743 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.003 local terms energy: -158.873366 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 20.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -438.673491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.673491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.121031 (E_RNA) where: Base-Base interactions energy: -310.318 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.198 local terms energy: -143.605624 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 15.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -351.090997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465977 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -103.187 Base-Backbone interact. energy: -1.118 local terms energy: -125.166633 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -323.917532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.738918 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.031 local terms energy: -118.275447 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -261.492232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821953 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -78.272 Base-Backbone interact. energy: 0.440 local terms energy: -115.100257 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -272.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.911127 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -93.286 Base-Backbone interact. energy: 2.991 local terms energy: -95.300965 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -189.133955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.133955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.279821 (E_RNA) where: Base-Base interactions energy: -87.927 where: short stacking energy: -53.638 Base-Backbone interact. energy: 2.037 local terms energy: -111.389533 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -126.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.654553 (E_RNA) where: Base-Base interactions energy: -61.243 where: short stacking energy: -38.401 Base-Backbone interact. energy: -1.813 local terms energy: -78.170086 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -461.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.781955 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.197 local terms energy: -155.553484 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 12.082 (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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -469.890712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096547 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.123 local terms energy: -151.127724 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 21.206 (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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -459.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.125842 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.120 local terms energy: -148.060070 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 18.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -442.371787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.864012 (E_RNA) where: Base-Base interactions energy: -317.679 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.171 local terms energy: -136.013598 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -40.060 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -360.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.139537 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.852 local terms energy: -121.312726 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -268.653282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.653282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093982 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -92.910 Base-Backbone interact. energy: -0.450 local terms energy: -111.780548 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -273.758249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.758249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.981834 (E_RNA) where: Base-Base interactions energy: -177.294 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.821 local terms energy: -102.342526 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -291.103653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.103653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383820 (E_RNA) where: Base-Base interactions energy: -191.329 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.901 local terms energy: -114.154111 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 15.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -186.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.870294 (E_RNA) where: Base-Base interactions energy: -105.536 where: short stacking energy: -55.136 Base-Backbone interact. energy: 0.590 local terms energy: -91.190715 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -165.353279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.353279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.788220 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.471 local terms energy: -87.885275 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -469.038819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.388516 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.067 local terms energy: -160.536623 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -447.346770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.346770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.976119 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.689 local terms energy: -147.418256 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 9.629 (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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -440.404687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385261 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.493 local terms energy: -145.005891 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -444.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617414 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.091 local terms energy: -146.380856 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 16.255 (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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -338.402269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.402269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.882141 (E_RNA) where: Base-Base interactions energy: -213.417 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.232 local terms energy: -134.233209 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 9.480 (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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -274.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.016678 (E_RNA) where: Base-Base interactions energy: -166.265 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.532 local terms energy: -122.525778 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 13.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -275.425673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.425673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.798110 (E_RNA) where: Base-Base interactions energy: -192.543 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.835 local terms energy: -98.420271 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 16.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -262.853881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.853881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618781 (E_RNA) where: Base-Base interactions energy: -166.891 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.207 local terms energy: -102.520983 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -23.637 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -233.250365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.250365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.844683 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.911 local terms energy: -103.278842 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -157.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.036556 (E_RNA) where: Base-Base interactions energy: -82.150 where: short stacking energy: -52.376 Base-Backbone interact. energy: -1.580 local terms energy: -84.307287 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 10.120 (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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -475.151204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.151204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.672216 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.808 local terms energy: -152.858354 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 16.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -459.218200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.883617 (E_RNA) where: Base-Base interactions energy: -323.107 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.050 local terms energy: -149.726467 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -436.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.056905 (E_RNA) where: Base-Base interactions energy: -310.204 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.058 local terms energy: -138.794930 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -442.833864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.833864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.172627 (E_RNA) where: Base-Base interactions energy: -321.206 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.144 local terms energy: -144.871677 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 23.339 (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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -343.205568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855001 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -96.214 Base-Backbone interact. energy: 0.707 local terms energy: -118.334789 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -285.694461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.694461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.580072 (E_RNA) where: Base-Base interactions energy: -191.291 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.330 local terms energy: -108.959014 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 14.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -243.118982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.966155 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.481 local terms energy: -106.741701 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 11.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -232.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.664073 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -75.549 Base-Backbone interact. energy: 0.322 local terms energy: -103.487663 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -248.822736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.169034 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -80.427 Base-Backbone interact. energy: 0.787 local terms energy: -99.810026 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 20.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -139.447346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.447346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.303502 (E_RNA) where: Base-Base interactions energy: -68.882 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.227 local terms energy: -89.785778 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 17.856 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -484.872564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.872564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845276 (E_RNA) where: Base-Base interactions energy: -348.993 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.104 local terms energy: -151.748626 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 15.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -458.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.020133 (E_RNA) where: Base-Base interactions energy: -318.599 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.136 local terms energy: -156.285118 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 16.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -434.129295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.129295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395645 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.961 local terms energy: -145.785523 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 15.266 (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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -435.398330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.398330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.442325 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.612 local terms energy: -132.036731 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 20.044 (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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -369.610364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.610364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.271632 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -98.735 Base-Backbone interact. energy: 0.432 local terms energy: -120.014728 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -302.146171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.146171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.280787 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -84.441 Base-Backbone interact. energy: 0.743 local terms energy: -117.741216 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -252.514704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.514704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.091785 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -75.733 Base-Backbone interact. energy: -1.695 local terms energy: -121.781683 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 9.577 (S_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: 210 Temperature: 1.250000 Total energy: -238.098939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.098939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.061180 (E_RNA) where: Base-Base interactions energy: -136.823 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.206 local terms energy: -111.033096 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -148.661753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.661753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.481050 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -51.264 Base-Backbone interact. energy: -1.454 local terms energy: -82.749920 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -203.183185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.183185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080066 (E_RNA) where: Base-Base interactions energy: -127.920 where: short stacking energy: -49.195 Base-Backbone interact. energy: -1.063 local terms energy: -86.097166 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -475.350358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.847932 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -145.294 Base-Backbone interact. energy: -1.704 local terms energy: -150.070482 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 16.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -457.034678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.034678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.752232 (E_RNA) where: Base-Base interactions energy: -324.172 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.168 local terms energy: -147.671138 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -443.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353529 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.312 local terms energy: -149.404822 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 14.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -406.268679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.268679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228592 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.285 local terms energy: -128.925916 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 17.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -365.624115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.624115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.630842 (E_RNA) where: Base-Base interactions energy: -252.109 where: short stacking energy: -102.885 Base-Backbone interact. energy: 1.431 local terms energy: -124.958406 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -316.269044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.440441 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.121 local terms energy: -105.526016 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 5.171 (S_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: 1.200000 Total energy: -270.385524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.631822 (E_RNA) where: Base-Base interactions energy: -172.514 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.690 local terms energy: -107.427300 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -203.505369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.505369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743399 (E_RNA) where: Base-Base interactions energy: -119.816 where: short stacking energy: -56.249 Base-Backbone interact. energy: -1.317 local terms energy: -89.609771 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -138.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.247666 (E_RNA) where: Base-Base interactions energy: -71.824 where: short stacking energy: -29.048 Base-Backbone interact. energy: 0.243 local terms energy: -79.681275 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: 4.705 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -195.833545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.005845 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.813 local terms energy: -77.836751 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -0.981 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -459.508477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.508477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.951447 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.921 local terms energy: -145.289859 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -460.545283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.545283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806282 (E_RNA) where: Base-Base interactions energy: -333.684 where: short stacking energy: -141.961 Base-Backbone interact. energy: -1.453 local terms energy: -141.668794 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -443.876760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.876760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.167458 (E_RNA) where: Base-Base interactions energy: -311.422 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.321 local terms energy: -148.425030 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 16.291 (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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -430.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.584704 (E_RNA) where: Base-Base interactions energy: -311.127 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.123 local terms energy: -132.772613 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 13.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -346.933978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.933978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.226724 (E_RNA) where: Base-Base interactions energy: -228.635 where: short stacking energy: -96.773 Base-Backbone interact. energy: -2.070 local terms energy: -118.521342 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -27.898 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -329.260648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.227763 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -92.698 Base-Backbone interact. energy: -1.081 local terms energy: -125.625701 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -287.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.692297 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.489 local terms energy: -102.616427 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -243.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.350560 (E_RNA) where: Base-Base interactions energy: -136.355 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.629 local terms energy: -120.365954 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -215.569385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.048583 (E_RNA) where: Base-Base interactions energy: -151.640 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.886 local terms energy: -73.523100 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -127.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.937242 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -32.114 Base-Backbone interact. energy: 0.874 local terms energy: -85.333861 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -460.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.971849 (E_RNA) where: Base-Base interactions energy: -322.046 where: short stacking energy: -135.025 Base-Backbone interact. energy: 0.971 local terms energy: -153.951739 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 14.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -466.580182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984795 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.025 local terms energy: -146.068988 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 19.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -405.179215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.663825 (E_RNA) where: Base-Base interactions energy: -285.321 where: short stacking energy: -122.730 Base-Backbone interact. energy: -1.802 local terms energy: -134.540867 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 16.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -433.617808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.617808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.117097 (E_RNA) where: Base-Base interactions energy: -310.891 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.251 local terms energy: -138.975106 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 16.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -360.100699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.100699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233524 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.253 local terms energy: -133.317675 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 18.133 (S_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: 213 Temperature: 1.150000 Total energy: -363.113224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866504 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -108.512 Base-Backbone interact. energy: 0.016 local terms energy: -118.266900 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 14.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -283.408535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.408535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.027836 (E_RNA) where: Base-Base interactions energy: -185.150 where: short stacking energy: -89.525 Base-Backbone interact. energy: 6.376 local terms energy: -108.254061 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 3.619 (S_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: 213 Temperature: 1.250000 Total energy: -259.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.015135 (E_RNA) where: Base-Base interactions energy: -162.174 where: short stacking energy: -58.571 Base-Backbone interact. energy: 0.302 local terms energy: -106.857964 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -228.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.364558 (E_RNA) where: Base-Base interactions energy: -150.176 where: short stacking energy: -52.029 Base-Backbone interact. energy: 3.726 local terms energy: -93.914666 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -129.110745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.110745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.237177 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.221 local terms energy: -73.145380 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 15.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -463.282810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.282810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.284539 (E_RNA) where: Base-Base interactions energy: -321.688 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.475 local terms energy: -151.121173 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 10.002 (S_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: 214 Temperature: 0.950000 Total energy: -478.617092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357593 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.040 local terms energy: -160.634508 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -439.275207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.275207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.621210 (E_RNA) where: Base-Base interactions energy: -307.682 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.517 local terms energy: -146.456040 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -392.037122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.657836 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.329 local terms energy: -128.251367 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 15.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -378.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624899 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.641 local terms energy: -133.754039 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 14.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -368.070696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.070696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677051 (E_RNA) where: Base-Base interactions energy: -254.299 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.750 local terms energy: -122.627703 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -278.340177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.549094 (E_RNA) where: Base-Base interactions energy: -184.053 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.246 local terms energy: -101.249888 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 7.209 (S_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: 214 Temperature: 1.250000 Total energy: -262.217939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.217939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.204112 (E_RNA) where: Base-Base interactions energy: -178.793 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.643 local terms energy: -96.768130 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -233.440041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.189375 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.600 local terms energy: -103.700764 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -158.542096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.542096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.364141 (E_RNA) where: Base-Base interactions energy: -94.594 where: short stacking energy: -43.265 Base-Backbone interact. energy: -0.704 local terms energy: -78.065936 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 14.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -470.469791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.469791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350151 (E_RNA) where: Base-Base interactions energy: -323.032 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.047 local terms energy: -162.365121 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -450.596120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.596120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.614914 (E_RNA) where: Base-Base interactions energy: -317.250 where: short stacking energy: -135.031 Base-Backbone interact. energy: -1.059 local terms energy: -152.305815 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 20.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -451.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.756998 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -132.767 Base-Backbone interact. energy: 1.798 local terms energy: -153.953037 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 15.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -403.105985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.105985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.587425 (E_RNA) where: Base-Base interactions energy: -277.572 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.121 local terms energy: -141.894739 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 16.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -380.999735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.999735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358438 (E_RNA) where: Base-Base interactions energy: -268.431 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.221 local terms energy: -130.706480 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 18.359 (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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -361.208029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062481 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -105.656 Base-Backbone interact. energy: -0.463 local terms energy: -117.778860 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 11.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -216.950052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.950052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.249860 (E_RNA) where: Base-Base interactions energy: -137.532 where: short stacking energy: -67.726 Base-Backbone interact. energy: 1.808 local terms energy: -90.526517 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 9.300 (S_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: 215 Temperature: 1.250000 Total energy: -263.677079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.171263 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.586 local terms energy: -112.079442 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -262.224026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100083 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -69.212 Base-Backbone interact. energy: 0.884 local terms energy: -107.817766 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -123.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.192418 (E_RNA) where: Base-Base interactions energy: -49.758 where: short stacking energy: -32.859 Base-Backbone interact. energy: -0.475 local terms energy: -81.959100 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 6.633 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -469.317776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.317776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274506 (E_RNA) where: Base-Base interactions energy: -320.243 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.138 local terms energy: -161.893740 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -443.550128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.550128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.967879 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.594 local terms energy: -151.870315 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 13.418 (S_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: 216 Temperature: 1.000000 Total energy: -450.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.866525 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -139.649 Base-Backbone interact. energy: -1.271 local terms energy: -142.108158 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 18.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -399.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.580918 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.189 local terms energy: -142.611948 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 15.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -390.427951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.427951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804094 (E_RNA) where: Base-Base interactions energy: -289.533 where: short stacking energy: -123.266 Base-Backbone interact. energy: 0.080 local terms energy: -122.351386 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -358.191652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.191652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062101 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -100.398 Base-Backbone interact. energy: 1.378 local terms energy: -115.200454 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 8.870 (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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -259.100614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.100614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.450702 (E_RNA) where: Base-Base interactions energy: -150.289 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.008 local terms energy: -117.217123 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -209.236139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.251074 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.367 local terms energy: -101.096493 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -255.912335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.281989 (E_RNA) where: Base-Base interactions energy: -153.021 where: short stacking energy: -68.244 Base-Backbone interact. energy: -1.094 local terms energy: -114.482975 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -127.396080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.396080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.259791 (E_RNA) where: Base-Base interactions energy: -55.281 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.392 local terms energy: -80.585934 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -460.890043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.403953 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.170 local terms energy: -147.331148 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -455.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678298 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -137.745 Base-Backbone interact. energy: -1.148 local terms energy: -152.117631 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -454.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.471704 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.850 local terms energy: -149.731611 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 18.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -395.147700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.147700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.559344 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.117 local terms energy: -117.549725 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 17.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -393.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.317635 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -114.133 Base-Backbone interact. energy: -0.026 local terms energy: -137.020723 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -301.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.837125 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -73.431 Base-Backbone interact. energy: -1.033 local terms energy: -107.684686 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -252.346226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.346226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062308 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.508 local terms energy: -114.321564 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -228.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997795 (E_RNA) where: Base-Base interactions energy: -125.165 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.140 local terms energy: -112.693366 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -212.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760419 (E_RNA) where: Base-Base interactions energy: -129.238 where: short stacking energy: -48.420 Base-Backbone interact. energy: 0.575 local terms energy: -94.452971 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -136.743861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.743861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.763964 (E_RNA) where: Base-Base interactions energy: -74.556 where: short stacking energy: -52.049 Base-Backbone interact. energy: 0.311 local terms energy: -73.518611 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -465.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688087 (E_RNA) where: Base-Base interactions energy: -322.843 where: short stacking energy: -136.822 Base-Backbone interact. energy: 0.150 local terms energy: -156.994398 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 14.001 (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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -467.320999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670004 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.893 local terms energy: -156.851784 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -428.051794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.051794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.698529 (E_RNA) where: Base-Base interactions energy: -293.397 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.064 local terms energy: -149.022902 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -436.779087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.779087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206896 (E_RNA) where: Base-Base interactions energy: -297.169 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.611 local terms energy: -150.426848 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 11.428 (S_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: 218 Temperature: 1.100000 Total energy: -429.919323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158210 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.525 local terms energy: -138.368481 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 13.239 (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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -317.254860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.254860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.894046 (E_RNA) where: Base-Base interactions energy: -235.281 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.871 local terms energy: -94.741888 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 13.639 (S_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: 218 Temperature: 1.200000 Total energy: -264.376537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.376537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.540556 (E_RNA) where: Base-Base interactions energy: -185.811 where: short stacking energy: -82.179 Base-Backbone interact. energy: 0.457 local terms energy: -99.926080 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 20.164 (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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -204.029896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.029896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.992099 (E_RNA) where: Base-Base interactions energy: -126.417 where: short stacking energy: -55.526 Base-Backbone interact. energy: -0.809 local terms energy: -87.765465 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -151.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.453401 (E_RNA) where: Base-Base interactions energy: -75.287 where: short stacking energy: -41.561 Base-Backbone interact. energy: -1.545 local terms energy: -91.621720 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 16.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -134.827889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.827889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.199676 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -37.902 Base-Backbone interact. energy: 1.679 local terms energy: -74.384726 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 10.372 (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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -450.590847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.524411 (E_RNA) where: Base-Base interactions energy: -317.911 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.345 local terms energy: -150.268802 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 17.934 (S_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: 219 Temperature: 0.950000 Total energy: -452.073932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.986282 (E_RNA) where: Base-Base interactions energy: -322.957 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.156 local terms energy: -141.101904 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -422.931680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.931680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.924437 (E_RNA) where: Base-Base interactions energy: -304.914 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.638 local terms energy: -131.919581 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 13.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -425.037254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.037254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.441832 (E_RNA) where: Base-Base interactions energy: -300.077 where: short stacking energy: -110.536 Base-Backbone interact. energy: 0.017 local terms energy: -134.381535 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -415.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.000035 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -131.233 Base-Backbone interact. energy: 0.239 local terms energy: -126.944115 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -329.080571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.080571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.954954 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -96.554 Base-Backbone interact. energy: -1.497 local terms energy: -125.480836 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -252.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.866244 (E_RNA) where: Base-Base interactions energy: -150.697 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.660 local terms energy: -107.509421 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -207.516975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.702557 (E_RNA) where: Base-Base interactions energy: -131.691 where: short stacking energy: -60.827 Base-Backbone interact. energy: -0.233 local terms energy: -89.778565 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 14.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -157.858897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.858897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.607773 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -42.138 Base-Backbone interact. energy: 0.163 local terms energy: -86.020735 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -150.486733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.486733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.912505 (E_RNA) where: Base-Base interactions energy: -76.424 where: short stacking energy: -41.928 Base-Backbone interact. energy: -0.294 local terms energy: -85.195337 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 11.426 (S_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: 220 Temperature: 0.900000 Total energy: -469.569130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.569130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468370 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.067 local terms energy: -152.325757 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -444.407795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.407795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.703650 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.091 local terms energy: -140.558076 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -442.279605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.279605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622447 (E_RNA) where: Base-Base interactions energy: -304.792 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.148 local terms energy: -151.682131 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 14.343 (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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -396.908832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159700 (E_RNA) where: Base-Base interactions energy: -276.562 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.944 local terms energy: -136.028505 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 15.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -419.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.314537 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.109 local terms energy: -131.144744 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -295.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.037051 (E_RNA) where: Base-Base interactions energy: -207.216 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.768 local terms energy: -104.052270 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 16.191 (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: 220 Temperature: 1.200000 Total energy: -274.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096070 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.341 local terms energy: -100.931971 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -210.931437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.931437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.535009 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -53.598 Base-Backbone interact. energy: -1.220 local terms energy: -89.195470 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 12.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -154.309547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.309547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.769023 (E_RNA) where: Base-Base interactions energy: -80.568 where: short stacking energy: -37.474 Base-Backbone interact. energy: 1.021 local terms energy: -84.222379 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -157.172405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.172405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.068079 (E_RNA) where: Base-Base interactions energy: -78.399 where: short stacking energy: -44.529 Base-Backbone interact. energy: 0.897 local terms energy: -88.566897 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 8.896 (S_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: 221 Temperature: 0.900000 Total energy: -470.727993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.727993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357907 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.871 local terms energy: -151.652865 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 8.630 (S_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: 221 Temperature: 0.950000 Total energy: -458.470460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.470460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.160609 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.979210 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -445.727411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.727411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.854312 (E_RNA) where: Base-Base interactions energy: -316.174 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.746 local terms energy: -144.933668 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 16.127 (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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -421.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.090918 (E_RNA) where: Base-Base interactions energy: -296.029 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.298 local terms energy: -138.358192 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 12.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -392.492937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.034864 (E_RNA) where: Base-Base interactions energy: -293.284 where: short stacking energy: -120.595 Base-Backbone interact. energy: -1.430 local terms energy: -117.321226 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 19.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -318.591287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.660430 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -74.154 Base-Backbone interact. energy: -1.006 local terms energy: -113.004867 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -244.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.372638 (E_RNA) where: Base-Base interactions energy: -146.452 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.221 local terms energy: -105.923761 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -205.151610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.151610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.105121 (E_RNA) where: Base-Base interactions energy: -120.881 where: short stacking energy: -58.463 Base-Backbone interact. energy: -1.482 local terms energy: -93.311519 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -156.827053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.827053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.980146 (E_RNA) where: Base-Base interactions energy: -76.816 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.177 local terms energy: -84.987515 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: 2.541 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -137.182529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.182529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.630561 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -44.673 Base-Backbone interact. energy: 1.123 local terms energy: -85.312586 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -453.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187110 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.593 local terms energy: -152.424572 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 13.041 (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: 222 Temperature: 0.950000 Total energy: -461.440707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.726188 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.158 local terms energy: -147.982703 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -447.295325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134247 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -137.937 Base-Backbone interact. energy: -1.369 local terms energy: -151.454998 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 16.839 (S_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: 222 Temperature: 1.050000 Total energy: -426.051884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.051884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.375108 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.102 local terms energy: -138.594464 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -400.652813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.652813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.152251 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.729 local terms energy: -118.103455 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 17.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -319.694919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.694919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.975862 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.371 local terms energy: -122.242320 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -288.839554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.839554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.023118 (E_RNA) where: Base-Base interactions energy: -179.268 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.499 local terms energy: -117.823283 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -211.732823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.732823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.132654 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -50.516 Base-Backbone interact. energy: -0.792 local terms energy: -99.681007 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -142.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.169096 (E_RNA) where: Base-Base interactions energy: -53.499 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.309 local terms energy: -95.361129 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -138.380996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.380996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.912782 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -42.775 Base-Backbone interact. energy: -1.021 local terms energy: -65.665646 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 8.532 (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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -457.433699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.433699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.080184 (E_RNA) where: Base-Base interactions energy: -316.080 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.033 local terms energy: -152.966960 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 11.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -453.170325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.170325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184223 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -140.228 Base-Backbone interact. energy: 0.521 local terms energy: -143.504903 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -439.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887916 (E_RNA) where: Base-Base interactions energy: -308.178 where: short stacking energy: -139.724 Base-Backbone interact. energy: 4.850 local terms energy: -150.323812 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 13.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -413.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961840 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -119.146 Base-Backbone interact. energy: 3.380 local terms energy: -143.614348 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 16.408 (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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -436.429021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914108 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.974 local terms energy: -131.998754 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 16.485 (S_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: 223 Temperature: 1.150000 Total energy: -325.220471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460530 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.714 local terms energy: -132.294341 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -245.766659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.766659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.320661 (E_RNA) where: Base-Base interactions energy: -155.758 where: short stacking energy: -58.416 Base-Backbone interact. energy: -1.760 local terms energy: -97.803108 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 9.554 (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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -209.774577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.774577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.534625 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.796 local terms energy: -108.184689 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -160.041508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.041508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.741805 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -33.579 Base-Backbone interact. energy: -1.354 local terms energy: -96.049021 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -159.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.828092 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -42.567 Base-Backbone interact. energy: 2.500 local terms energy: -99.088110 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -458.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712161 (E_RNA) where: Base-Base interactions energy: -321.767 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.003 local terms energy: -154.182653 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -453.510179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.510179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.826837 (E_RNA) where: Base-Base interactions energy: -317.040 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.491 local terms energy: -152.295900 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 16.317 (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: 224 Temperature: 1.000000 Total energy: -436.253845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.772471 (E_RNA) where: Base-Base interactions energy: -302.106 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.368 local terms energy: -151.799022 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 17.519 (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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -399.461503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.461503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.311672 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -120.523 Base-Backbone interact. energy: 2.430 local terms energy: -134.216779 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 14.850 (S_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: 224 Temperature: 1.100000 Total energy: -429.526197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.526197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.634678 (E_RNA) where: Base-Base interactions energy: -315.525 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.231 local terms energy: -132.878768 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 19.108 (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: 224 Temperature: 1.150000 Total energy: -323.414924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.414924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301483 (E_RNA) where: Base-Base interactions energy: -215.988 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.349 local terms energy: -122.964042 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 15.887 (S_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: 224 Temperature: 1.200000 Total energy: -251.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.514685 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.149 local terms energy: -106.934270 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -223.031553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.031553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870246 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -66.825 Base-Backbone interact. energy: 0.516 local terms energy: -97.319197 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 16.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -139.580726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.914619 (E_RNA) where: Base-Base interactions energy: -57.172 where: short stacking energy: -37.250 Base-Backbone interact. energy: 1.622 local terms energy: -89.364424 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -145.149531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.397203 (E_RNA) where: Base-Base interactions energy: -81.946 where: short stacking energy: -57.585 Base-Backbone interact. energy: -1.042 local terms energy: -81.409162 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 19.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -461.851502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.851502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.187663 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.006 local terms energy: -150.769325 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 16.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -454.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.528596 (E_RNA) where: Base-Base interactions energy: -316.184 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.644 local terms energy: -150.701403 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 12.968 (S_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: 1.000000 Total energy: -446.217352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.307803 (E_RNA) where: Base-Base interactions energy: -309.515 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.086 local terms energy: -151.706162 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -455.128065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.945317 (E_RNA) where: Base-Base interactions energy: -330.831 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.266 local terms energy: -141.848518 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 17.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -390.216453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.146024 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.858 local terms energy: -135.449127 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -331.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.539967 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.592 local terms energy: -124.372622 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -259.751233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.751233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.332644 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.846 local terms energy: -98.487511 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -224.986205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.986205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.426866 (E_RNA) where: Base-Base interactions energy: -151.128 where: short stacking energy: -69.596 Base-Backbone interact. energy: -2.431 local terms energy: -90.868148 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 19.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -185.758912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.758912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.929291 (E_RNA) where: Base-Base interactions energy: -84.514 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.102 local terms energy: -108.312990 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -165.761044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.761044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.361733 (E_RNA) where: Base-Base interactions energy: -92.306 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.445 local terms energy: -82.610541 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -462.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.341465 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.423 local terms energy: -147.942785 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 14.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -459.213443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135688 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.602 local terms energy: -144.876297 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 11.922 (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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -459.746238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078906 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.191 local terms energy: -142.332343 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 18.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -430.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.400403 (E_RNA) where: Base-Base interactions energy: -310.409 where: short stacking energy: -125.170 Base-Backbone interact. energy: 2.097 local terms energy: -135.088245 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 12.622 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -382.952746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.952746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.347097 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.482 local terms energy: -133.658697 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 16.394 (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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -305.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464026 (E_RNA) where: Base-Base interactions energy: -208.538 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.617 local terms energy: -112.308887 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 15.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -267.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435884 (E_RNA) where: Base-Base interactions energy: -178.176 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.597 local terms energy: -102.662506 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 13.625 (S_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: 226 Temperature: 1.250000 Total energy: -206.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.501054 (E_RNA) where: Base-Base interactions energy: -117.990 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.436 local terms energy: -97.075155 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -204.094676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.094676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.276509 (E_RNA) where: Base-Base interactions energy: -118.557 where: short stacking energy: -60.382 Base-Backbone interact. energy: -0.170 local terms energy: -91.735202 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -148.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.399838 (E_RNA) where: Base-Base interactions energy: -79.476 where: short stacking energy: -48.127 Base-Backbone interact. energy: 0.048 local terms energy: -87.971073 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 19.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -460.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508339 (E_RNA) where: Base-Base interactions energy: -321.422 where: short stacking energy: -132.134 Base-Backbone interact. energy: 0.651 local terms energy: -150.738229 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 11.021 (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: 227 Temperature: 0.950000 Total energy: -446.953989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.953989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.311659 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.297 local terms energy: -138.890866 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 12.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -447.110332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.110332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993041 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.555 local terms energy: -138.211379 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 18.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -432.364496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825925 (E_RNA) where: Base-Base interactions energy: -303.531 where: short stacking energy: -129.008 Base-Backbone interact. energy: 0.608 local terms energy: -144.902866 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -381.481539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.490653 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.461 local terms energy: -127.313086 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 20.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -318.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.482371 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.235 local terms energy: -99.729001 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -319.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.742340 (E_RNA) where: Base-Base interactions energy: -212.418 where: short stacking energy: -91.605 Base-Backbone interact. energy: -2.055 local terms energy: -119.269243 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -189.397215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939078 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.310 local terms energy: -94.476593 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -172.480111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.480111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.330553 (E_RNA) where: Base-Base interactions energy: -99.798 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.235 local terms energy: -83.784076 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -143.320649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.320649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.380468 (E_RNA) where: Base-Base interactions energy: -74.143 where: short stacking energy: -29.417 Base-Backbone interact. energy: 1.184 local terms energy: -75.421536 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 0.366 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -478.924050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603789 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.220 local terms energy: -153.395191 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -456.380141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.380141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767693 (E_RNA) where: Base-Base interactions energy: -321.478 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.151 local terms energy: -148.138628 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 13.388 (S_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: 228 Temperature: 1.000000 Total energy: -446.176430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.176430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.083395 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.049 local terms energy: -133.391249 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -438.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.700293 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -120.811 Base-Backbone interact. energy: 0.264 local terms energy: -154.148827 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -372.313533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.313533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.656438 (E_RNA) where: Base-Base interactions energy: -258.061 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.550 local terms energy: -131.032142 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -329.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168424 (E_RNA) where: Base-Base interactions energy: -222.417 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.766 local terms energy: -116.986030 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -346.070953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.070953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535231 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.831 local terms energy: -131.012397 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 12.464 (S_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: 228 Temperature: 1.250000 Total energy: -216.100909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.100909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.221814 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.245 local terms energy: -85.763873 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -146.346070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.346070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.762094 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -36.172 Base-Backbone interact. energy: -1.605 local terms energy: -71.363377 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -154.933129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.933129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.414909 (E_RNA) where: Base-Base interactions energy: -72.069 where: short stacking energy: -36.229 Base-Backbone interact. energy: -0.232 local terms energy: -88.114191 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -470.073000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.073000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.757380 (E_RNA) where: Base-Base interactions energy: -332.944 where: short stacking energy: -142.860 Base-Backbone interact. energy: 0.605 local terms energy: -149.784938 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -452.113792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657973 (E_RNA) where: Base-Base interactions energy: -325.141 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.084 local terms energy: -141.454142 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 14.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -454.287635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.287635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130631 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.008 local terms energy: -157.920920 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 16.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -407.258645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.258645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.291853 (E_RNA) where: Base-Base interactions energy: -286.915 where: short stacking energy: -130.368 Base-Backbone interact. energy: 0.165 local terms energy: -140.291516 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 19.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -431.408222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.408222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.785720 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.624 local terms energy: -150.731186 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -330.489656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.489656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.445878 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -101.221 Base-Backbone interact. energy: 0.168 local terms energy: -114.331160 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 10.956 (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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -370.593843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.714248 (E_RNA) where: Base-Base interactions energy: -243.432 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.130 local terms energy: -144.152267 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 17.120 (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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -219.795662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.795662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.628020 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -46.396 Base-Backbone interact. energy: -2.723 local terms energy: -95.392093 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -157.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.538949 (E_RNA) where: Base-Base interactions energy: -57.448 where: short stacking energy: -19.474 Base-Backbone interact. energy: -0.346 local terms energy: -103.745603 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -159.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.820059 (E_RNA) where: Base-Base interactions energy: -85.469 where: short stacking energy: -56.323 Base-Backbone interact. energy: 0.815 local terms energy: -86.165536 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -469.834443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.834443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.215174 (E_RNA) where: Base-Base interactions energy: -337.496 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.454 local terms energy: -145.372592 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -458.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622640 (E_RNA) where: Base-Base interactions energy: -327.802 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.107 local terms energy: -146.714459 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 16.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -407.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.433057 (E_RNA) where: Base-Base interactions energy: -276.248 where: short stacking energy: -122.772 Base-Backbone interact. energy: 0.548 local terms energy: -147.732909 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -432.061283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791371 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.134 local terms energy: -146.343581 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 16.730 (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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -422.747270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.747270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181991 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.634 local terms energy: -132.749687 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -365.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129784 (E_RNA) where: Base-Base interactions energy: -241.185 where: short stacking energy: -116.589 Base-Backbone interact. energy: -1.263 local terms energy: -137.681759 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 14.819 (S_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: 230 Temperature: 1.200000 Total energy: -332.491741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.498521 (E_RNA) where: Base-Base interactions energy: -205.333 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.744 local terms energy: -136.421291 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 10.007 (S_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: 230 Temperature: 1.250000 Total energy: -224.299949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.299949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.014388 (E_RNA) where: Base-Base interactions energy: -143.855 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.338 local terms energy: -86.822012 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -175.378753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.660667 (E_RNA) where: Base-Base interactions energy: -93.577 where: short stacking energy: -42.397 Base-Backbone interact. energy: -0.848 local terms energy: -89.235719 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -140.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.918481 (E_RNA) where: Base-Base interactions energy: -74.973 where: short stacking energy: -40.975 Base-Backbone interact. energy: -1.687 local terms energy: -69.309432 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -466.496952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772731 (E_RNA) where: Base-Base interactions energy: -319.606 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.731 local terms energy: -159.435645 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -456.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.534697 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.047 local terms energy: -144.000442 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -405.544813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.544813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857849 (E_RNA) where: Base-Base interactions energy: -287.036 where: short stacking energy: -112.523 Base-Backbone interact. energy: -1.076 local terms energy: -127.746374 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -430.669891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.669891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.564601 (E_RNA) where: Base-Base interactions energy: -299.843 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.985 local terms energy: -142.736654 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -421.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910672 (E_RNA) where: Base-Base interactions energy: -309.405 where: short stacking energy: -136.902 Base-Backbone interact. energy: 1.039 local terms energy: -129.544454 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 15.989 (S_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: 231 Temperature: 1.150000 Total energy: -354.304884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.304884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.842315 (E_RNA) where: Base-Base interactions energy: -246.117 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.136 local terms energy: -129.734430 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -319.240837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.240837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.896396 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.271 local terms energy: -125.981260 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -189.028327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.028327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.946873 (E_RNA) where: Base-Base interactions energy: -96.830 where: short stacking energy: -54.459 Base-Backbone interact. energy: 0.254 local terms energy: -95.370676 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -204.053248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.053248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.934394 (E_RNA) where: Base-Base interactions energy: -117.299 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.176 local terms energy: -96.459739 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -146.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.297316 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -45.771 Base-Backbone interact. energy: 0.713 local terms energy: -75.295972 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 7.137 (S_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: 232 Temperature: 0.900000 Total energy: -472.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163019 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -140.397 Base-Backbone interact. energy: 0.707 local terms energy: -162.012387 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 13.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -453.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512865 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.059 local terms energy: -146.085180 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 17.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -436.919764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.804460 (E_RNA) where: Base-Base interactions energy: -307.553 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.188 local terms energy: -144.064026 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -404.924252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.827256 (E_RNA) where: Base-Base interactions energy: -287.080 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.854 local terms energy: -134.658729 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 16.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -423.121276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.121276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.062345 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.013 local terms energy: -147.314738 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -328.491862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.693399 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.006 local terms energy: -126.133097 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 16.202 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -335.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.224387 (E_RNA) where: Base-Base interactions energy: -239.341 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.020 local terms energy: -114.863446 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 18.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -170.508796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342811 (E_RNA) where: Base-Base interactions energy: -78.022 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.708 local terms energy: -96.612875 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -223.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142123 (E_RNA) where: Base-Base interactions energy: -147.857 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.574 local terms energy: -89.711008 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 15.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -131.954938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.764927 (E_RNA) where: Base-Base interactions energy: -66.103 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.119 local terms energy: -80.974471 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: 8.275 Dist. restrs. and SS energy: 13.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -467.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.886645 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.555 local terms energy: -153.554613 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 11.536 (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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -462.936787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.494404 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.116 local terms energy: -147.018688 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -441.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130874 (E_RNA) where: Base-Base interactions energy: -307.924 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.263 local terms energy: -147.943396 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 14.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -407.057748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.619292 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -121.459 Base-Backbone interact. energy: -1.040 local terms energy: -130.632420 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 16.562 (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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -416.822654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.822654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.431622 (E_RNA) where: Base-Base interactions energy: -281.801 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.606 local terms energy: -148.741543 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 13.609 (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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -321.357404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.357404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.657370 (E_RNA) where: Base-Base interactions energy: -199.641 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.143 local terms energy: -131.947715 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -292.459920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.459920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.033046 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -89.340 Base-Backbone interact. energy: -1.104 local terms energy: -116.525087 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 15.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -195.923449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.923449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.171626 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.973 local terms energy: -80.000348 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: 0.564 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -158.859043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.859043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.600598 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -52.702 Base-Backbone interact. energy: -1.457 local terms energy: -83.235047 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -7.034 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -137.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.013206 (E_RNA) where: Base-Base interactions energy: -73.121 where: short stacking energy: -51.538 Base-Backbone interact. energy: 2.203 local terms energy: -82.095890 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 15.585 (S_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: 234 Temperature: 0.900000 Total energy: -477.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173586 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.686 local terms energy: -157.394200 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 15.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -471.120992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.120992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712133 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.991 local terms energy: -151.482037 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 13.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -451.926696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.613294 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -148.774 Base-Backbone interact. energy: 1.858 local terms energy: -146.851123 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -397.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.036123 (E_RNA) where: Base-Base interactions energy: -284.540 where: short stacking energy: -108.745 Base-Backbone interact. energy: 0.229 local terms energy: -124.570383 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -430.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.050447 (E_RNA) where: Base-Base interactions energy: -300.611 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.056 local terms energy: -143.383364 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -300.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.829860 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.318 local terms energy: -111.370131 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -281.469935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296545 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.292 local terms energy: -107.813893 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -218.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.786709 (E_RNA) where: Base-Base interactions energy: -128.927 where: short stacking energy: -54.987 Base-Backbone interact. energy: -1.397 local terms energy: -96.461961 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -145.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.609176 (E_RNA) where: Base-Base interactions energy: -63.290 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.883 local terms energy: -91.435729 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -164.279065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.279065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.474299 (E_RNA) where: Base-Base interactions energy: -79.028 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.335 local terms energy: -89.110894 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 4.195 (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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -473.386419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.386419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733668 (E_RNA) where: Base-Base interactions energy: -326.554 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.062 local terms energy: -164.603119 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -443.545731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.545731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211785 (E_RNA) where: Base-Base interactions energy: -319.545 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.977 local terms energy: -138.767783 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -459.498458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021466 (E_RNA) where: Base-Base interactions energy: -326.852 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.117 local terms energy: -145.052162 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -438.210610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.318777 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.638 local terms energy: -137.790900 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 12.108 (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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -374.549726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.549726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.592129 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.694 local terms energy: -131.685119 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 15.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -295.260772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.260772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367583 (E_RNA) where: Base-Base interactions energy: -184.654 where: short stacking energy: -88.605 Base-Backbone interact. energy: 1.340 local terms energy: -123.052635 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 11.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -326.444255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860109 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -95.708 Base-Backbone interact. energy: -0.153 local terms energy: -129.292772 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 15.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -241.409537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.409537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.163256 (E_RNA) where: Base-Base interactions energy: -161.166 where: short stacking energy: -68.432 Base-Backbone interact. energy: 2.011 local terms energy: -95.007567 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -161.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.458166 (E_RNA) where: Base-Base interactions energy: -94.355 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.720 local terms energy: -80.383239 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 13.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -123.254860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.409547 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -17.676 Base-Backbone interact. energy: -0.671 local terms energy: -71.331086 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: 9.502 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -464.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229174 (E_RNA) where: Base-Base interactions energy: -330.204 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.061 local terms energy: -147.083740 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 12.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -465.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.894268 (E_RNA) where: Base-Base interactions energy: -323.929 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.132 local terms energy: -159.113797 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 17.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -440.795178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.585707 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -132.047 Base-Backbone interact. energy: 0.276 local terms energy: -141.442991 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -449.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.014039 (E_RNA) where: Base-Base interactions energy: -316.377 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.246 local terms energy: -147.310466 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -311.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993053 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.588 local terms energy: -124.746136 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -372.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.179169 (E_RNA) where: Base-Base interactions energy: -273.876 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.520 local terms energy: -113.895368 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -301.080906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598276 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.106 local terms energy: -113.090705 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -305.085945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.085945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.428994 (E_RNA) where: Base-Base interactions energy: -195.278 where: short stacking energy: -97.386 Base-Backbone interact. energy: -1.168 local terms energy: -117.982823 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -184.860655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.860655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.562021 (E_RNA) where: Base-Base interactions energy: -106.991 where: short stacking energy: -56.308 Base-Backbone interact. energy: 0.597 local terms energy: -86.577120 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -160.794787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.794787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.522482 (E_RNA) where: Base-Base interactions energy: -82.725 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.040 local terms energy: -83.757429 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -468.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.313355 (E_RNA) where: Base-Base interactions energy: -327.856 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.205 local terms energy: -152.548020 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 11.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -447.321943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.321943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525181 (E_RNA) where: Base-Base interactions energy: -310.230 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.185 local terms energy: -153.109760 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -468.020859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.020859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291699 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.038 local terms energy: -156.086368 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -441.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.191584 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -130.461 Base-Backbone interact. energy: 2.778 local terms energy: -137.105537 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 11.640 (S_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: 237 Temperature: 1.100000 Total energy: -311.965640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.965640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.615937 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -92.770 Base-Backbone interact. energy: -1.655 local terms energy: -114.907327 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -335.847439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.847439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.135140 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -101.617 Base-Backbone interact. energy: 1.717 local terms energy: -124.373407 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 15.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -341.676288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.676288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.788659 (E_RNA) where: Base-Base interactions energy: -225.786 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.253 local terms energy: -130.197995 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 14.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -248.087902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.087902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.548859 (E_RNA) where: Base-Base interactions energy: -165.955 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.181 local terms energy: -93.412833 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -185.845367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.149383 (E_RNA) where: Base-Base interactions energy: -96.158 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.755 local terms energy: -102.235480 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -169.328785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.328785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.161774 (E_RNA) where: Base-Base interactions energy: -85.052 where: short stacking energy: -49.817 Base-Backbone interact. energy: -1.537 local terms energy: -90.573217 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 7.833 (S_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: 238 Temperature: 0.900000 Total energy: -458.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278929 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.102 local terms energy: -147.661227 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -442.154862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.923254 (E_RNA) where: Base-Base interactions energy: -318.281 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.203 local terms energy: -137.439312 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 13.768 (S_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: 238 Temperature: 1.000000 Total energy: -457.963913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759208 (E_RNA) where: Base-Base interactions energy: -332.736 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.090 local terms energy: -143.933414 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 18.795 (S_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: 238 Temperature: 1.050000 Total energy: -443.229458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.229458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.316620 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.531 local terms energy: -142.134692 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 9.087 (S_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: 238 Temperature: 1.100000 Total energy: -338.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.207119 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.417 local terms energy: -114.185309 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 16.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -329.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.837456 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -100.208 Base-Backbone interact. energy: 0.598 local terms energy: -129.823102 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -321.707396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.707396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063592 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -83.892 Base-Backbone interact. energy: 0.140 local terms energy: -114.562885 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -275.294716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.294716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.231843 (E_RNA) where: Base-Base interactions energy: -180.549 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.880 local terms energy: -103.802716 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -177.340139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.340139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.963787 (E_RNA) where: Base-Base interactions energy: -88.265 where: short stacking energy: -49.918 Base-Backbone interact. energy: -2.207 local terms energy: -94.491693 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -162.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.629907 (E_RNA) where: Base-Base interactions energy: -90.127 where: short stacking energy: -59.652 Base-Backbone interact. energy: 0.038 local terms energy: -81.541155 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -467.386662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827315 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.001 local terms energy: -156.035577 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -488.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532665 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.025 local terms energy: -160.033733 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -444.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.419605 (E_RNA) where: Base-Base interactions energy: -309.044 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.176 local terms energy: -148.199536 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 12.932 (S_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: 239 Temperature: 1.050000 Total energy: -432.584309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.584309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.666486 (E_RNA) where: Base-Base interactions energy: -315.842 where: short stacking energy: -138.174 Base-Backbone interact. energy: 0.772 local terms energy: -133.596444 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 16.082 (S_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: 239 Temperature: 1.100000 Total energy: -359.490234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.490234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.216098 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -108.281 Base-Backbone interact. energy: -1.643 local terms energy: -124.043886 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 16.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -345.432292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.432292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.282162 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.265 local terms energy: -113.191798 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 17.850 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -295.301040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.301040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.211508 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.590 local terms energy: -106.978777 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -253.134728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.134728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834598 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.341 local terms energy: -106.890091 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 14.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -140.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.333759 (E_RNA) where: Base-Base interactions energy: -60.501 where: short stacking energy: -52.782 Base-Backbone interact. energy: -1.104 local terms energy: -92.728407 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -152.304087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.304087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.853532 (E_RNA) where: Base-Base interactions energy: -82.398 where: short stacking energy: -40.547 Base-Backbone interact. energy: 0.593 local terms energy: -78.048241 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -487.695793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.695793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555344 (E_RNA) where: Base-Base interactions energy: -342.274 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.067 local terms energy: -163.481792 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 17.860 (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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -459.153091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017542 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.635 local terms energy: -144.143725 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 13.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -441.848899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.848899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.199139 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -134.747 Base-Backbone interact. energy: 0.003 local terms energy: -145.333515 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -437.653005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.653005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054547 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -129.652 Base-Backbone interact. energy: 1.629 local terms energy: -140.188005 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -344.420815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.499347 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.250 local terms energy: -122.556855 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -328.655822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.734612 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.695 local terms energy: -114.870276 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -18.391 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -276.750470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.750470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745357 (E_RNA) where: Base-Base interactions energy: -171.657 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.350 local terms energy: -111.737799 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -224.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400459 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -63.982 Base-Backbone interact. energy: -1.005 local terms energy: -90.509889 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -145.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.874979 (E_RNA) where: Base-Base interactions energy: -69.871 where: short stacking energy: -41.755 Base-Backbone interact. energy: -1.280 local terms energy: -85.723790 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -151.940815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.940815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.843295 (E_RNA) where: Base-Base interactions energy: -84.045 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.110 local terms energy: -76.688170 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -479.049550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025881 (E_RNA) where: Base-Base interactions energy: -334.211 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.025 local terms energy: -162.789875 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 17.976 (S_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: 241 Temperature: 0.950000 Total energy: -451.484745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.484745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200681 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.028 local terms energy: -150.422239 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -442.502503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.211697 (E_RNA) where: Base-Base interactions energy: -305.451 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.097 local terms energy: -155.533576 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 17.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -441.828821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780636 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.831 local terms energy: -145.420081 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 10.952 (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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -365.700399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.700399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.014337 (E_RNA) where: Base-Base interactions energy: -255.282 where: short stacking energy: -101.723 Base-Backbone interact. energy: -1.410 local terms energy: -127.746929 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 18.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -328.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.809948 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.820 local terms energy: -113.741098 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -252.476706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.476706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.421099 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.316 local terms energy: -105.806438 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -12.650 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -206.928104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.928104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.023394 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -58.159 Base-Backbone interact. energy: 0.255 local terms energy: -75.036126 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -180.335087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.335087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.208109 (E_RNA) where: Base-Base interactions energy: -104.191 where: short stacking energy: -57.260 Base-Backbone interact. energy: -1.611 local terms energy: -85.406700 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -147.620884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.620884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.027147 (E_RNA) where: Base-Base interactions energy: -83.083 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.829 local terms energy: -76.115655 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 12.406 (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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -484.695900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.601751 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.309 local terms energy: -156.758525 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 16.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -449.590752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.949120 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.232 local terms energy: -157.264172 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -442.700115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.996292 (E_RNA) where: Base-Base interactions energy: -311.233 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.469 local terms energy: -146.294741 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 15.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -444.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300055 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -129.547 Base-Backbone interact. energy: -1.017 local terms energy: -141.876633 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 13.694 (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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -357.783952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.669822 (E_RNA) where: Base-Base interactions energy: -247.100 where: short stacking energy: -102.454 Base-Backbone interact. energy: 0.953 local terms energy: -132.522442 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 20.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -322.673990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.673990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.177037 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -104.029 Base-Backbone interact. energy: -1.017 local terms energy: -129.685405 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -249.223684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.223684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.309181 (E_RNA) where: Base-Base interactions energy: -149.233 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.775 local terms energy: -111.301366 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -242.924948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.924948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.642757 (E_RNA) where: Base-Base interactions energy: -154.547 where: short stacking energy: -65.018 Base-Backbone interact. energy: -1.543 local terms energy: -97.552179 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -147.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.889408 (E_RNA) where: Base-Base interactions energy: -81.320 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.729 local terms energy: -74.840713 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -127.794046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.210416 (E_RNA) where: Base-Base interactions energy: -57.087 where: short stacking energy: -28.085 Base-Backbone interact. energy: -1.315 local terms energy: -74.808736 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 5.416 (S_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: 243 Temperature: 0.900000 Total energy: -475.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.621536 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.014 local terms energy: -157.858811 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 16.899 (S_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: 243 Temperature: 0.950000 Total energy: -450.717594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.717594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.550890 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.161 local terms energy: -144.724067 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 9.833 (S_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: 243 Temperature: 1.000000 Total energy: -442.187220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.187220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.263585 (E_RNA) where: Base-Base interactions energy: -313.328 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.241 local terms energy: -144.694512 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 16.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -439.556070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.121964 (E_RNA) where: Base-Base interactions energy: -309.336 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.007 local terms energy: -143.861138 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 13.566 (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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -360.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.715953 (E_RNA) where: Base-Base interactions energy: -249.404 where: short stacking energy: -98.696 Base-Backbone interact. energy: -1.353 local terms energy: -128.958849 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 19.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -298.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232599 (E_RNA) where: Base-Base interactions energy: -190.825 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.209 local terms energy: -119.198921 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 11.685 (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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -255.511974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.511974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.036443 (E_RNA) where: Base-Base interactions energy: -164.746 where: short stacking energy: -61.798 Base-Backbone interact. energy: -0.119 local terms energy: -99.171480 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -231.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.595341 (E_RNA) where: Base-Base interactions energy: -136.315 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.569 local terms energy: -99.710979 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -169.088409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.088409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.322223 (E_RNA) where: Base-Base interactions energy: -99.624 where: short stacking energy: -44.292 Base-Backbone interact. energy: -2.433 local terms energy: -79.265830 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 12.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -130.338534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.338534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.314182 (E_RNA) where: Base-Base interactions energy: -61.566 where: short stacking energy: -29.234 Base-Backbone interact. energy: -1.168 local terms energy: -81.040518 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 12.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -453.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.281706 (E_RNA) where: Base-Base interactions energy: -319.129 where: short stacking energy: -127.756 Base-Backbone interact. energy: 1.467 local terms energy: -147.618907 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -457.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203414 (E_RNA) where: Base-Base interactions energy: -328.849 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.433 local terms energy: -144.929436 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -445.059708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.059708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.348344 (E_RNA) where: Base-Base interactions energy: -320.554 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.271 local terms energy: -142.253763 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 17.289 (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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -430.592615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.955479 (E_RNA) where: Base-Base interactions energy: -308.466 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.086 local terms energy: -138.403579 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 16.363 (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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -352.853788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.853788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.922268 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.997 local terms energy: -121.819777 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -295.917473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.917473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.600064 (E_RNA) where: Base-Base interactions energy: -194.246 where: short stacking energy: -84.143 Base-Backbone interact. energy: 1.440 local terms energy: -109.793960 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -263.341950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.370594 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -82.538 Base-Backbone interact. energy: 1.103 local terms energy: -102.091361 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -227.719572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.719572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.598123 (E_RNA) where: Base-Base interactions energy: -130.666 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.795 local terms energy: -107.137749 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -188.771057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.771057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.643215 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -53.226 Base-Backbone interact. energy: 0.332 local terms energy: -91.795454 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -122.710361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.554762 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.291 local terms energy: -78.178076 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 8.844 (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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -453.848016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378203 (E_RNA) where: Base-Base interactions energy: -325.217 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.035 local terms energy: -144.126225 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -478.075165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046014 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.258 local terms energy: -165.506375 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 14.971 (S_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: 245 Temperature: 1.000000 Total energy: -450.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746346 (E_RNA) where: Base-Base interactions energy: -328.291 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.156 local terms energy: -137.299323 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 14.910 (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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -437.632193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.632193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039347 (E_RNA) where: Base-Base interactions energy: -308.399 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.351 local terms energy: -144.288950 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -357.819037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.819037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.512336 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -117.548 Base-Backbone interact. energy: 0.614 local terms energy: -122.519235 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 16.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -298.654478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.433394 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.708 local terms energy: -134.156909 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 15.779 (S_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: 245 Temperature: 1.200000 Total energy: -288.424469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.501311 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -79.440 Base-Backbone interact. energy: -1.927 local terms energy: -112.113543 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -228.041480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.270099 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -65.854 Base-Backbone interact. energy: -0.673 local terms energy: -103.397960 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -182.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450868 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -46.555 Base-Backbone interact. energy: 0.513 local terms energy: -110.998677 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -132.636676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.636676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.303311 (E_RNA) where: Base-Base interactions energy: -57.367 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.639 local terms energy: -89.297225 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: 7.856 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -474.805829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815375 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -153.075 Base-Backbone interact. energy: 0.463 local terms energy: -148.758310 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 18.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -453.060471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905963 (E_RNA) where: Base-Base interactions energy: -315.517 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.237 local terms energy: -151.151757 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -440.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.911869 (E_RNA) where: Base-Base interactions energy: -307.855 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.114 local terms energy: -145.943560 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -441.391454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.391454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.700910 (E_RNA) where: Base-Base interactions energy: -305.692 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.046 local terms energy: -151.877277 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 14.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -286.978293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.978293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.664580 (E_RNA) where: Base-Base interactions energy: -174.626 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.283 local terms energy: -128.755950 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -370.927806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.927806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961309 (E_RNA) where: Base-Base interactions energy: -257.475 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.357 local terms energy: -130.128945 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 17.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -286.525629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.096209 (E_RNA) where: Base-Base interactions energy: -190.008 where: short stacking energy: -88.856 Base-Backbone interact. energy: 0.852 local terms energy: -109.940036 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -253.264051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.264051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.351700 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -67.495 Base-Backbone interact. energy: 0.652 local terms energy: -102.952926 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -149.146123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.146123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.670578 (E_RNA) where: Base-Base interactions energy: -94.352 where: short stacking energy: -49.610 Base-Backbone interact. energy: 1.450 local terms energy: -68.768313 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -203.142657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.142657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.662446 (E_RNA) where: Base-Base interactions energy: -114.104 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.114 local terms energy: -103.444177 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 14.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -457.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.461640 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.052 local terms energy: -152.387414 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 19.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -457.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.087638 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -133.278 Base-Backbone interact. energy: -0.591 local terms energy: -148.319827 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -442.362586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.362586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438470 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.072 local terms energy: -141.737777 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 13.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -434.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.762023 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.655 local terms energy: -145.633729 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -291.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.216782 (E_RNA) where: Base-Base interactions energy: -194.523 where: short stacking energy: -96.521 Base-Backbone interact. energy: -0.228 local terms energy: -109.465018 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 12.857 (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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -349.097150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487374 (E_RNA) where: Base-Base interactions energy: -243.017 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.489 local terms energy: -116.981546 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -265.965066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.915139 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -80.289 Base-Backbone interact. energy: -0.236 local terms energy: -114.223139 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -233.021519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.553087 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.132 local terms energy: -96.008702 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -149.499424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.499424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682681 (E_RNA) where: Base-Base interactions energy: -77.183 where: short stacking energy: -39.363 Base-Backbone interact. energy: -0.509 local terms energy: -80.991202 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -179.362181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.362181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.909297 (E_RNA) where: Base-Base interactions energy: -102.659 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.570 local terms energy: -82.746685 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -452.647959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.647959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.375846 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.366 local terms energy: -138.933217 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 16.728 (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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -459.173582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.173582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279179 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.067 local terms energy: -149.382382 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -440.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.068363 (E_RNA) where: Base-Base interactions energy: -305.079 where: short stacking energy: -132.897 Base-Backbone interact. energy: 1.767 local terms energy: -148.756802 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -423.367083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.070031 (E_RNA) where: Base-Base interactions energy: -289.306 where: short stacking energy: -121.249 Base-Backbone interact. energy: -0.087 local terms energy: -145.676932 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 11.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -337.738910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.738910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.661187 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.233 local terms energy: -104.360373 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -292.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054194 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -83.798 Base-Backbone interact. energy: 0.254 local terms energy: -126.911401 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -258.948505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.948505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.498689 (E_RNA) where: Base-Base interactions energy: -154.998 where: short stacking energy: -69.413 Base-Backbone interact. energy: -2.009 local terms energy: -111.491396 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -260.466798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.466798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.382257 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -65.003 Base-Backbone interact. energy: 0.072 local terms energy: -112.574179 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -196.363641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.363641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.847486 (E_RNA) where: Base-Base interactions energy: -104.012 where: short stacking energy: -45.633 Base-Backbone interact. energy: -1.407 local terms energy: -97.429124 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -127.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.164154 (E_RNA) where: Base-Base interactions energy: -64.761 where: short stacking energy: -28.115 Base-Backbone interact. energy: -1.056 local terms energy: -75.066614 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 12.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -455.666718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450236 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.806 local terms energy: -155.550609 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 18.784 (S_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: 249 Temperature: 0.950000 Total energy: -446.048858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.048858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.164092 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.116 local terms energy: -149.288422 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 14.115 (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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -449.309997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.309997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.027278 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.767 local terms energy: -145.155074 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -428.012124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.012124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794095 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.115 local terms energy: -149.905285 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 13.782 (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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -341.566543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.566543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.457818 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.404 local terms energy: -125.092478 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 16.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -288.830407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.830407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.194446 (E_RNA) where: Base-Base interactions energy: -201.208 where: short stacking energy: -83.313 Base-Backbone interact. energy: -1.140 local terms energy: -97.846619 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -269.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.946064 (E_RNA) where: Base-Base interactions energy: -162.593 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.660 local terms energy: -118.692974 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 12.783 (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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -208.093353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216137 (E_RNA) where: Base-Base interactions energy: -104.785 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.465 local terms energy: -109.966149 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -20.491 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -209.216171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.360878 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.371 local terms energy: -84.111668 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -130.586805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.586805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519401 (E_RNA) where: Base-Base interactions energy: -64.060 where: short stacking energy: -35.490 Base-Backbone interact. energy: -1.058 local terms energy: -79.567917 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -470.719270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898103 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.669 local terms energy: -163.380346 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 18.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -458.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631332 (E_RNA) where: Base-Base interactions energy: -316.471 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.301 local terms energy: -154.859284 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 13.152 (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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -450.417527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.077487 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.245 local terms energy: -143.514395 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -420.861566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.191834 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.123 local terms energy: -125.924945 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -346.014411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.410366 (E_RNA) where: Base-Base interactions energy: -231.599 where: short stacking energy: -103.050 Base-Backbone interact. energy: -1.432 local terms energy: -121.379982 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 8.396 (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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -271.905314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.905314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.501831 (E_RNA) where: Base-Base interactions energy: -180.643 where: short stacking energy: -81.641 Base-Backbone interact. energy: 5.415 local terms energy: -107.273964 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -256.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.087119 (E_RNA) where: Base-Base interactions energy: -169.541 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.381 local terms energy: -91.164705 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -208.070388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.190049 (E_RNA) where: Base-Base interactions energy: -132.948 where: short stacking energy: -74.662 Base-Backbone interact. energy: -1.162 local terms energy: -87.080136 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -228.501900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.501900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.512707 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -55.912 Base-Backbone interact. energy: 0.499 local terms energy: -103.117571 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -129.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.323812 (E_RNA) where: Base-Base interactions energy: -63.246 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.647 local terms energy: -76.599987 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -458.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.860181 (E_RNA) where: Base-Base interactions energy: -325.366 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.331 local terms energy: -148.880472 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -456.583648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.583648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.658020 (E_RNA) where: Base-Base interactions energy: -318.365 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.820 local terms energy: -152.473515 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -449.725716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004619 (E_RNA) where: Base-Base interactions energy: -315.625 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.176 local terms energy: -148.285854 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -439.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.707686 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.246 local terms energy: -147.974563 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -355.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456055 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.438 local terms energy: -123.469142 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -316.427561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967065 (E_RNA) where: Base-Base interactions energy: -202.672 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.265 local terms energy: -124.029811 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -270.263573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.408318 (E_RNA) where: Base-Base interactions energy: -174.428 where: short stacking energy: -80.335 Base-Backbone interact. energy: 0.094 local terms energy: -109.074550 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -257.277391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292099 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -78.568 Base-Backbone interact. energy: 1.869 local terms energy: -106.990394 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -185.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.037554 (E_RNA) where: Base-Base interactions energy: -96.281 where: short stacking energy: -45.018 Base-Backbone interact. energy: -1.333 local terms energy: -100.424165 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -123.708140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.609117 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -39.368 Base-Backbone interact. energy: -1.169 local terms energy: -79.803208 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 19.901 (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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -461.908336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.908336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102587 (E_RNA) where: Base-Base interactions energy: -325.701 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.001 local terms energy: -152.743896 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -450.752912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.752912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345836 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.463 local terms energy: -144.173033 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 11.593 (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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -448.898124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.898124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.389166 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.573 local terms energy: -139.112985 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -445.766876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746087 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.175 local terms energy: -142.206673 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -377.116228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.116228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733295 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.214 local terms energy: -120.213682 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -320.087940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507883 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -93.177 Base-Backbone interact. energy: 3.314 local terms energy: -108.590434 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -267.984807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906572 (E_RNA) where: Base-Base interactions energy: -170.423 where: short stacking energy: -85.027 Base-Backbone interact. energy: -1.059 local terms energy: -108.424126 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -244.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.658495 (E_RNA) where: Base-Base interactions energy: -147.232 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.578 local terms energy: -104.849119 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -166.430582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.430582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.221384 (E_RNA) where: Base-Base interactions energy: -96.229 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.558 local terms energy: -83.435081 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -139.754301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.754301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.175397 (E_RNA) where: Base-Base interactions energy: -69.606 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.251 local terms energy: -80.318704 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 10.421 (S_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: 253 Temperature: 0.900000 Total energy: -471.474651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824799 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.786 local terms energy: -163.273151 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 18.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -455.849836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.849836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.517014 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.099 local terms energy: -151.996537 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -438.040507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.040507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.587529 (E_RNA) where: Base-Base interactions energy: -316.620 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.109 local terms energy: -132.858270 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -456.814538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.814538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298956 (E_RNA) where: Base-Base interactions energy: -311.695 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.362 local terms energy: -158.657190 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -374.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.250580 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.457 local terms energy: -132.292700 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -302.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739419 (E_RNA) where: Base-Base interactions energy: -195.175 where: short stacking energy: -85.421 Base-Backbone interact. energy: -2.117 local terms energy: -113.447574 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -258.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.438509 (E_RNA) where: Base-Base interactions energy: -159.805 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.580 local terms energy: -102.053155 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -239.725318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.725318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.963275 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.606 local terms energy: -93.292602 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -146.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.849046 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -36.801 Base-Backbone interact. energy: -1.033 local terms energy: -88.419168 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 12.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -205.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860355 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.246 local terms energy: -95.523175 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -456.825859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.825859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440101 (E_RNA) where: Base-Base interactions energy: -323.083 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.068 local terms energy: -146.391438 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -453.819004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.819004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.004678 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.990 local terms energy: -145.519112 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 16.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -449.254313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.254313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401921 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.035 local terms energy: -145.828389 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -436.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.201537 (E_RNA) where: Base-Base interactions energy: -312.846 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.282 local terms energy: -138.073795 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -356.072778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.072778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.756079 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.065 local terms energy: -118.075903 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 13.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -309.394007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.394007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.449045 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.404 local terms energy: -116.952300 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 8.055 (S_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: 254 Temperature: 1.200000 Total energy: -272.555904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.555904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.171142 (E_RNA) where: Base-Base interactions energy: -166.524 where: short stacking energy: -79.873 Base-Backbone interact. energy: -0.136 local terms energy: -112.511714 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -237.377632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.377632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.718634 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.644 local terms energy: -95.133345 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -210.752227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.752227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.405669 (E_RNA) where: Base-Base interactions energy: -131.065 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.760 local terms energy: -86.580738 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -116.574986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.716493 (E_RNA) where: Base-Base interactions energy: -49.520 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.715 local terms energy: -81.481433 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -468.147205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.566681 (E_RNA) where: Base-Base interactions energy: -330.806 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.006 local terms energy: -153.754115 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 16.419 (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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -447.207031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.207031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.156045 (E_RNA) where: Base-Base interactions energy: -310.393 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.081 local terms energy: -149.681807 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 12.949 (S_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: 255 Temperature: 1.000000 Total energy: -440.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443475 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.002 local terms energy: -146.995215 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -420.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.215790 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.576 local terms energy: -129.541536 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 14.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -381.487347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.487347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184455 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -113.070 Base-Backbone interact. energy: -0.009 local terms energy: -127.273019 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -296.722740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.722740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.012991 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -84.465 Base-Backbone interact. energy: 3.723 local terms energy: -113.579790 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -285.065090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.938083 (E_RNA) where: Base-Base interactions energy: -183.609 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.351 local terms energy: -106.978001 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -243.147779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.147779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.625598 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.364 local terms energy: -111.314262 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -168.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002534 (E_RNA) where: Base-Base interactions energy: -84.497 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.481 local terms energy: -89.066272 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -134.186878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.186878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.007202 (E_RNA) where: Base-Base interactions energy: -62.764 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.508 local terms energy: -81.734569 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -459.270950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782826 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -144.547 Base-Backbone interact. energy: 0.156 local terms energy: -154.570413 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -463.483278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.483278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.631625 (E_RNA) where: Base-Base interactions energy: -325.243 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.550 local terms energy: -153.838679 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 16.148 (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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -430.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.913617 (E_RNA) where: Base-Base interactions energy: -319.615 where: short stacking energy: -125.334 Base-Backbone interact. energy: -1.220 local terms energy: -126.078557 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -426.612243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.612243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.091492 (E_RNA) where: Base-Base interactions energy: -285.302 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.754 local terms energy: -152.034944 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -385.055989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.055989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.740598 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.585 local terms energy: -127.837412 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 11.685 (S_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: 256 Temperature: 1.150000 Total energy: -311.730686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.682883 (E_RNA) where: Base-Base interactions energy: -200.687 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.578 local terms energy: -119.417564 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 8.952 (S_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: 256 Temperature: 1.200000 Total energy: -271.969786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.969786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.147489 (E_RNA) where: Base-Base interactions energy: -175.742 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.353 local terms energy: -108.052802 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 12.178 (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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -253.382067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.382067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.475461 (E_RNA) where: Base-Base interactions energy: -159.265 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.464 local terms energy: -97.746358 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -180.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.024277 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.478 local terms energy: -95.599736 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 19.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -127.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587568 (E_RNA) where: Base-Base interactions energy: -58.224 where: short stacking energy: -35.598 Base-Backbone interact. energy: 0.869 local terms energy: -83.233125 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: 5.123 Dist. restrs. and SS energy: 12.599 (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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -474.329658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.329658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847437 (E_RNA) where: Base-Base interactions energy: -337.399 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.009 local terms energy: -156.440208 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 19.518 (S_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: 0.950000 Total energy: -444.426919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714507 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -135.969 Base-Backbone interact. energy: -1.318 local terms energy: -139.762834 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -438.944230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892356 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -138.875 Base-Backbone interact. energy: -0.470 local terms energy: -136.628006 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 15.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -431.037705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.037705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801691 (E_RNA) where: Base-Base interactions energy: -294.421 where: short stacking energy: -120.743 Base-Backbone interact. energy: -1.104 local terms energy: -150.276453 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 14.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -425.246371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274676 (E_RNA) where: Base-Base interactions energy: -297.379 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.829 local terms energy: -142.288057 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -278.468047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427356 (E_RNA) where: Base-Base interactions energy: -182.861 where: short stacking energy: -73.927 Base-Backbone interact. energy: 0.745 local terms energy: -109.312148 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -311.126412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.126412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.122770 (E_RNA) where: Base-Base interactions energy: -208.847 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.575 local terms energy: -111.700422 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 9.996 (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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -190.386308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.386308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.812722 (E_RNA) where: Base-Base interactions energy: -96.997 where: short stacking energy: -59.826 Base-Backbone interact. energy: -1.340 local terms energy: -99.475135 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -171.937459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.937459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877617 (E_RNA) where: Base-Base interactions energy: -98.770 where: short stacking energy: -42.602 Base-Backbone interact. energy: 2.734 local terms energy: -85.841894 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -165.096389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.096389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.320246 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -47.725 Base-Backbone interact. energy: 5.240 local terms energy: -96.906892 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -481.797651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.797651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546341 (E_RNA) where: Base-Base interactions energy: -335.028 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.010 local terms energy: -165.507681 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 18.749 (S_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: 258 Temperature: 0.950000 Total energy: -454.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.335035 (E_RNA) where: Base-Base interactions energy: -321.573 where: short stacking energy: -134.785 Base-Backbone interact. energy: -1.764 local terms energy: -148.997820 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 17.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -444.333679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300394 (E_RNA) where: Base-Base interactions energy: -309.714 where: short stacking energy: -141.187 Base-Backbone interact. energy: 0.829 local terms energy: -149.414900 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 13.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -443.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.196398 (E_RNA) where: Base-Base interactions energy: -307.704 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.029 local terms energy: -154.463487 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -420.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.413042 (E_RNA) where: Base-Base interactions energy: -308.042 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.977 local terms energy: -126.091266 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 13.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -309.468880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.216577 (E_RNA) where: Base-Base interactions energy: -197.287 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.031 local terms energy: -125.898866 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 13.748 (S_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: 258 Temperature: 1.200000 Total energy: -297.794765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.794765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.301062 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -88.655 Base-Backbone interact. energy: -1.167 local terms energy: -119.560105 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -206.940446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128192 (E_RNA) where: Base-Base interactions energy: -108.942 where: short stacking energy: -49.773 Base-Backbone interact. energy: -1.579 local terms energy: -102.606716 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -181.675537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.675537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.322773 (E_RNA) where: Base-Base interactions energy: -97.924 where: short stacking energy: -44.529 Base-Backbone interact. energy: 0.830 local terms energy: -93.228578 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -159.903681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.903681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.732514 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.174 local terms energy: -89.333253 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -488.418525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.418525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270757 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.017 local terms energy: -164.401131 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 17.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -450.409623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.409623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.190891 (E_RNA) where: Base-Base interactions energy: -313.342 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.011 local terms energy: -150.837160 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 13.781 (S_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: 259 Temperature: 1.000000 Total energy: -442.158686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.158686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.525119 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.824 local terms energy: -141.616572 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 14.366 (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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -441.347886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.347886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507561 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.034 local terms energy: -142.256458 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 17.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -418.496140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.496140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.140676 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.115 local terms energy: -132.883328 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 21.645 (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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -313.178877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.178877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.629146 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.182 local terms energy: -117.438047 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -276.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.068823 (E_RNA) where: Base-Base interactions energy: -176.214 where: short stacking energy: -92.273 Base-Backbone interact. energy: -0.340 local terms energy: -111.514895 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 11.269 (S_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: 259 Temperature: 1.250000 Total energy: -207.923206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.923206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.187460 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -77.078 Base-Backbone interact. energy: -0.287 local terms energy: -96.901110 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -14.499 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -231.243887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.243887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.478900 (E_RNA) where: Base-Base interactions energy: -138.465 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.344 local terms energy: -102.429010 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -153.092146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.092146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.805321 (E_RNA) where: Base-Base interactions energy: -86.410 where: short stacking energy: -61.483 Base-Backbone interact. energy: 0.591 local terms energy: -77.858635 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -486.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588346 (E_RNA) where: Base-Base interactions energy: -344.213 where: short stacking energy: -148.179 Base-Backbone interact. energy: -1.125 local terms energy: -159.250188 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 18.435 (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: 260 Temperature: 0.950000 Total energy: -451.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.021788 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.291 local terms energy: -145.176038 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 11.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -445.455356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.455356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.814411 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.937 local terms energy: -140.550717 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 15.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -413.329295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.329295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.973211 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.433 local terms energy: -129.816665 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -428.879697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.879697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.256442 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.711 local terms energy: -137.442149 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -334.738603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.725096 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.004 local terms energy: -128.672689 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -289.302907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.302907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.751631 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.543 local terms energy: -110.038805 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 10.449 (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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -209.048687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.048687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.961717 (E_RNA) where: Base-Base interactions energy: -121.546 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.313 local terms energy: -93.103065 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -204.777172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.777172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.295737 (E_RNA) where: Base-Base interactions energy: -116.452 where: short stacking energy: -57.085 Base-Backbone interact. energy: 0.215 local terms energy: -94.059253 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -181.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.895747 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.719 local terms energy: -85.913366 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -482.117879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.117879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429558 (E_RNA) where: Base-Base interactions energy: -337.872 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.004 local terms energy: -162.552895 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 18.312 (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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -455.131145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.131145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.728305 (E_RNA) where: Base-Base interactions energy: -319.916 where: short stacking energy: -140.726 Base-Backbone interact. energy: -1.088 local terms energy: -148.723838 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -439.383300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.383300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.268023 (E_RNA) where: Base-Base interactions energy: -313.593 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.529 local terms energy: -141.146284 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.318 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -450.128669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.343474 (E_RNA) where: Base-Base interactions energy: -332.961 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.416 local terms energy: -139.053692 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 22.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -409.227455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.561884 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.223 local terms energy: -129.433799 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -303.198945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.594382 (E_RNA) where: Base-Base interactions energy: -199.750 where: short stacking energy: -84.930 Base-Backbone interact. energy: -1.472 local terms energy: -115.372606 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 13.395 (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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -327.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628800 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.780 local terms energy: -121.996828 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 14.328 (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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -218.773124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.773124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406304 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -64.395 Base-Backbone interact. energy: 0.225 local terms energy: -103.373590 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -183.843028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.843028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.742555 (E_RNA) where: Base-Base interactions energy: -98.768 where: short stacking energy: -42.462 Base-Backbone interact. energy: -1.565 local terms energy: -90.409042 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -163.549848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.549848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.194473 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.917 local terms energy: -92.911823 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 9.645 (S_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: -485.775602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939161 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.005 local terms energy: -170.267155 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 17.164 (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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -453.079031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.079031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892722 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.006 local terms energy: -145.037146 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 14.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -462.257133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.257133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.844485 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.167 local terms energy: -151.220987 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 19.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -441.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641702 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.364 local terms energy: -142.909745 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -426.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.121975 (E_RNA) where: Base-Base interactions energy: -299.869 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.855 local terms energy: -139.397085 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -323.481836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.481836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466177 (E_RNA) where: Base-Base interactions energy: -234.295 where: short stacking energy: -79.547 Base-Backbone interact. energy: -1.706 local terms energy: -99.465235 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 11.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -240.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.788808 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.345 local terms energy: -112.143180 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 14.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -286.999034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.999034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594197 (E_RNA) where: Base-Base interactions energy: -185.320 where: short stacking energy: -83.422 Base-Backbone interact. energy: -0.323 local terms energy: -109.951661 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -168.215632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.969309 (E_RNA) where: Base-Base interactions energy: -87.659 where: short stacking energy: -44.825 Base-Backbone interact. energy: -0.101 local terms energy: -92.911701 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -153.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.305477 (E_RNA) where: Base-Base interactions energy: -86.044 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.540 local terms energy: -79.721669 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -478.002421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.002421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141440 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.342 local terms energy: -153.640832 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 16.139 (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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -463.726545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.726545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.544365 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.364 local terms energy: -150.465448 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 18.818 (S_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: 263 Temperature: 1.000000 Total energy: -447.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890520 (E_RNA) where: Base-Base interactions energy: -314.344 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.483 local terms energy: -146.063197 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 13.884 (S_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: 263 Temperature: 1.050000 Total energy: -424.256895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.256895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.288855 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.285 local terms energy: -140.570338 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 11.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -437.087202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892042 (E_RNA) where: Base-Base interactions energy: -302.881 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.132 local terms energy: -150.878559 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 16.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -306.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.002936 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.630 local terms energy: -102.541236 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 12.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -242.047559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.047559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.573526 (E_RNA) where: Base-Base interactions energy: -142.622 where: short stacking energy: -66.855 Base-Backbone interact. energy: -1.193 local terms energy: -111.758702 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 13.526 (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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -282.511926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.511926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505996 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.487 local terms energy: -100.385039 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -204.853254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.998950 (E_RNA) where: Base-Base interactions energy: -113.690 where: short stacking energy: -49.563 Base-Backbone interact. energy: 0.260 local terms energy: -95.569224 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -122.504038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.125696 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.646 local terms energy: -80.523127 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 9.622 (S_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: -480.807002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843439 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.052 local terms energy: -156.533981 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 18.036 (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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -452.118033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.118033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142099 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.135 local terms energy: -152.029253 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 20.024 (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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -421.226059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524125 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.196 local terms energy: -132.204900 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -418.548141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.374192 (E_RNA) where: Base-Base interactions energy: -297.835 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.051 local terms energy: -137.488430 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 16.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -430.878143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.878143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.087681 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.010 local terms energy: -140.933511 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -293.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821620 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -73.927 Base-Backbone interact. energy: -1.292 local terms energy: -108.845649 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -322.407676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.407676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438339 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.962 local terms energy: -94.945503 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -211.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.184294 (E_RNA) where: Base-Base interactions energy: -129.985 where: short stacking energy: -61.437 Base-Backbone interact. energy: 0.153 local terms energy: -89.352176 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -148.544672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.544672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.384687 (E_RNA) where: Base-Base interactions energy: -78.180 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.110 local terms energy: -84.095227 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 14.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -192.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.128688 (E_RNA) where: Base-Base interactions energy: -105.243 where: short stacking energy: -57.208 Base-Backbone interact. energy: 0.050 local terms energy: -90.935627 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -479.746739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900315 (E_RNA) where: Base-Base interactions energy: -343.223 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.127 local terms energy: -155.550844 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 19.154 (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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -461.304600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.304600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081350 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.008 local terms energy: -143.832263 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 16.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -430.671530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066693 (E_RNA) where: Base-Base interactions energy: -306.788 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.757 local terms energy: -140.521724 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 17.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -431.809352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.555361 (E_RNA) where: Base-Base interactions energy: -314.444 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.036 local terms energy: -136.075378 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 18.746 (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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -435.494195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.494195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.500379 (E_RNA) where: Base-Base interactions energy: -325.201 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.826 local terms energy: -124.472801 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -324.432468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.432468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.779101 (E_RNA) where: Base-Base interactions energy: -220.308 where: short stacking energy: -88.628 Base-Backbone interact. energy: -1.850 local terms energy: -113.621009 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -279.704811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.364109 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -79.460 Base-Backbone interact. energy: 0.604 local terms energy: -111.658603 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -238.712862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210149 (E_RNA) where: Base-Base interactions energy: -157.534 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.950 local terms energy: -95.725801 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -132.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.934684 (E_RNA) where: Base-Base interactions energy: -63.568 where: short stacking energy: -47.318 Base-Backbone interact. energy: -1.009 local terms energy: -80.724480 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -168.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.015065 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -44.574 Base-Backbone interact. energy: -0.921 local terms energy: -97.748791 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -474.161251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.161251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702556 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.033 local terms energy: -158.891734 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 17.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -466.321549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.251418 (E_RNA) where: Base-Base interactions energy: -330.712 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.151 local terms energy: -154.387722 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 18.930 (S_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: 266 Temperature: 1.000000 Total energy: -440.184690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.674671 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -120.951 Base-Backbone interact. energy: 1.737 local terms energy: -150.808261 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 15.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -420.068193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.068193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395888 (E_RNA) where: Base-Base interactions energy: -293.561 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.985 local terms energy: -137.849332 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -425.625375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.625375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.546723 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -138.326 Base-Backbone interact. energy: 0.445 local terms energy: -125.835018 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -307.947147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.486512 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.210 local terms energy: -119.143861 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -282.794168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.794168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.269917 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.065 local terms energy: -110.100547 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 11.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -207.013939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.013939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.280004 (E_RNA) where: Base-Base interactions energy: -126.518 where: short stacking energy: -74.910 Base-Backbone interact. energy: 1.259 local terms energy: -93.259097 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -196.636961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.636961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.511437 (E_RNA) where: Base-Base interactions energy: -110.599 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.470 local terms energy: -98.405902 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -147.446127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.446127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.399874 (E_RNA) where: Base-Base interactions energy: -73.877 where: short stacking energy: -44.753 Base-Backbone interact. energy: 1.447 local terms energy: -85.970290 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 10.954 (S_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: -467.752472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.752472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070196 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.011 local terms energy: -157.486418 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 20.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -466.693504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125701 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.003 local terms energy: -156.934029 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 18.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -437.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.031503 (E_RNA) where: Base-Base interactions energy: -316.298 where: short stacking energy: -124.101 Base-Backbone interact. energy: -0.876 local terms energy: -134.857618 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -438.272425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.272425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.242617 (E_RNA) where: Base-Base interactions energy: -305.116 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.333 local terms energy: -148.792954 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -416.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240211 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.714 local terms energy: -133.981000 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 14.269 (S_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: 267 Temperature: 1.150000 Total energy: -314.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341593 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -94.810 Base-Backbone interact. energy: -1.636 local terms energy: -121.104912 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -332.049419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.049419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.418931 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.021 local terms energy: -106.239464 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 18.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -207.121763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.121763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.472021 (E_RNA) where: Base-Base interactions energy: -122.784 where: short stacking energy: -51.192 Base-Backbone interact. energy: -1.870 local terms energy: -90.818008 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -149.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300929 (E_RNA) where: Base-Base interactions energy: -62.463 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.206 local terms energy: -93.632803 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -162.365477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.365477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.172735 (E_RNA) where: Base-Base interactions energy: -89.781 where: short stacking energy: -41.433 Base-Backbone interact. energy: -0.059 local terms energy: -83.449259 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 10.807 (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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -482.257190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886827 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.002 local terms energy: -156.518344 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -460.528331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.528331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265440 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.178 local terms energy: -150.440643 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 16.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -448.311555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.311555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575003 (E_RNA) where: Base-Base interactions energy: -319.796 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.143 local terms energy: -147.636072 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 19.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -428.044399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.044399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.136632 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.100 local terms energy: -143.384752 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 13.092 (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: 268 Temperature: 1.100000 Total energy: -407.008946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.008946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.371897 (E_RNA) where: Base-Base interactions energy: -294.317 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.216 local terms energy: -122.838991 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -303.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316400 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.750 local terms energy: -113.337962 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -345.373793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.436080 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.678 local terms energy: -119.668182 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -232.190407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025204 (E_RNA) where: Base-Base interactions energy: -154.638 where: short stacking energy: -65.551 Base-Backbone interact. energy: 0.200 local terms energy: -92.586975 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -129.250392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.957942 (E_RNA) where: Base-Base interactions energy: -57.732 where: short stacking energy: -32.243 Base-Backbone interact. energy: 0.822 local terms energy: -80.047422 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 4.568 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -152.804897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.804897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.093262 (E_RNA) where: Base-Base interactions energy: -78.574 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.451 local terms energy: -81.067511 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -477.211056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853325 (E_RNA) where: Base-Base interactions energy: -338.093 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.497 local terms energy: -159.264039 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 20.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -462.489979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.452586 (E_RNA) where: Base-Base interactions energy: -323.587 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.424 local terms energy: -154.440985 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 15.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -461.606342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914814 (E_RNA) where: Base-Base interactions energy: -325.094 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.809 local terms energy: -153.011806 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 17.308 (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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -428.687373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.687373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.003515 (E_RNA) where: Base-Base interactions energy: -307.068 where: short stacking energy: -123.801 Base-Backbone interact. energy: 0.537 local terms energy: -132.471990 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -399.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.828266 (E_RNA) where: Base-Base interactions energy: -288.216 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.070 local terms energy: -125.863266 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -345.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.949613 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.707 local terms energy: -123.055303 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 13.498 (S_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: 269 Temperature: 1.200000 Total energy: -277.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.890621 (E_RNA) where: Base-Base interactions energy: -191.176 where: short stacking energy: -70.997 Base-Backbone interact. energy: -1.355 local terms energy: -94.859982 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -230.055151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.863662 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -61.583 Base-Backbone interact. energy: -1.028 local terms energy: -100.192136 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -155.216562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.216562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.661027 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -40.065 Base-Backbone interact. energy: 0.413 local terms energy: -83.569957 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -137.906991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.906991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.159859 (E_RNA) where: Base-Base interactions energy: -64.851 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.368 local terms energy: -82.940658 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -464.699697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945274 (E_RNA) where: Base-Base interactions energy: -329.412 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.734 local terms energy: -150.798934 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 16.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -480.142497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040708 (E_RNA) where: Base-Base interactions energy: -331.217 where: short stacking energy: -138.271 Base-Backbone interact. energy: 0.085 local terms energy: -162.908472 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 13.898 (S_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: 270 Temperature: 1.000000 Total energy: -432.060356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.060356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.912660 (E_RNA) where: Base-Base interactions energy: -302.395 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.550 local terms energy: -143.967853 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 14.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -460.390089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.390089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926394 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -144.228 Base-Backbone interact. energy: 2.080 local terms energy: -145.153522 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -406.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.824685 (E_RNA) where: Base-Base interactions energy: -296.657 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.908 local terms energy: -127.873273 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 18.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -356.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.565338 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.810 local terms energy: -128.115953 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -223.418157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.418157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.073651 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -70.734 Base-Backbone interact. energy: 0.749 local terms energy: -108.917458 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -250.279586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.334640 (E_RNA) where: Base-Base interactions energy: -164.385 where: short stacking energy: -72.705 Base-Backbone interact. energy: -0.257 local terms energy: -96.781122 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -165.844145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.447601 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.441 local terms energy: -84.176155 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -147.044054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.044054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.340378 (E_RNA) where: Base-Base interactions energy: -58.551 where: short stacking energy: -44.875 Base-Backbone interact. energy: 0.288 local terms energy: -99.172571 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -477.461971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.461971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.346655 (E_RNA) where: Base-Base interactions energy: -333.823 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.246 local terms energy: -162.277794 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 18.885 (S_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: 271 Temperature: 0.950000 Total energy: -473.695275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.395510 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.779 local terms energy: -145.276298 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 15.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -435.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.277012 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.290 local terms energy: -131.048904 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 14.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -455.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032841 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.695 local terms energy: -156.430542 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 17.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -389.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.932073 (E_RNA) where: Base-Base interactions energy: -271.222 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.327 local terms energy: -132.383288 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -319.226345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.226345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.948428 (E_RNA) where: Base-Base interactions energy: -222.443 where: short stacking energy: -77.184 Base-Backbone interact. energy: -2.100 local terms energy: -108.858605 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -214.414857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.414857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.380510 (E_RNA) where: Base-Base interactions energy: -115.890 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.353 local terms energy: -110.137004 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 11.966 (S_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: 271 Temperature: 1.250000 Total energy: -247.628119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.628119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.455484 (E_RNA) where: Base-Base interactions energy: -148.105 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.163 local terms energy: -105.187879 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -165.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123079 (E_RNA) where: Base-Base interactions energy: -93.201 where: short stacking energy: -38.161 Base-Backbone interact. energy: 1.360 local terms energy: -84.282429 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -122.949808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.949808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.267200 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.380 local terms energy: -62.944778 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -471.807138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.807138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.594245 (E_RNA) where: Base-Base interactions energy: -344.388 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.173 local terms energy: -147.033055 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 19.787 (S_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: 272 Temperature: 0.950000 Total energy: -475.413476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.632696 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.066 local terms energy: -143.784473 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 15.219 (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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -447.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.489845 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.089 local terms energy: -150.161858 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 14.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -426.146496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086469 (E_RNA) where: Base-Base interactions energy: -308.731 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.066 local terms energy: -135.289946 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 17.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -395.832994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.431255 (E_RNA) where: Base-Base interactions energy: -282.381 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.056 local terms energy: -125.000120 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -351.165221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.165221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.269391 (E_RNA) where: Base-Base interactions energy: -223.614 where: short stacking energy: -102.579 Base-Backbone interact. energy: -1.797 local terms energy: -138.858746 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 13.104 (S_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: 272 Temperature: 1.200000 Total energy: -243.300621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.178770 (E_RNA) where: Base-Base interactions energy: -133.948 where: short stacking energy: -60.789 Base-Backbone interact. energy: 0.250 local terms energy: -116.481033 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -213.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.218476 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.679 local terms energy: -90.626584 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -147.433965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.433965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.890572 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -58.216 Base-Backbone interact. energy: 0.275 local terms energy: -68.401534 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -125.734335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245360 (E_RNA) where: Base-Base interactions energy: -70.139 where: short stacking energy: -42.362 Base-Backbone interact. energy: 1.561 local terms energy: -63.667861 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -476.043967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.791034 (E_RNA) where: Base-Base interactions energy: -325.411 where: short stacking energy: -143.071 Base-Backbone interact. energy: 0.197 local terms energy: -167.576649 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 16.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -463.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.957001 (E_RNA) where: Base-Base interactions energy: -322.124 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.123 local terms energy: -152.777491 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -454.005394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.005394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.565481 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.203 local terms energy: -148.814429 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 17.560 (S_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: 273 Temperature: 1.050000 Total energy: -400.511493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.511493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.294706 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -124.917 Base-Backbone interact. energy: 0.485 local terms energy: -140.267458 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 12.783 (S_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: 273 Temperature: 1.100000 Total energy: -409.008806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.786507 (E_RNA) where: Base-Base interactions energy: -303.976 where: short stacking energy: -117.485 Base-Backbone interact. energy: 1.233 local terms energy: -120.043749 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 13.778 (S_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: 273 Temperature: 1.150000 Total energy: -272.778600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.778600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.420857 (E_RNA) where: Base-Base interactions energy: -169.352 where: short stacking energy: -83.552 Base-Backbone interact. energy: -1.467 local terms energy: -111.601504 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -313.385777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.611598 (E_RNA) where: Base-Base interactions energy: -207.609 where: short stacking energy: -102.653 Base-Backbone interact. energy: -0.082 local terms energy: -112.920977 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -190.904512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.904512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.040956 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.582 local terms energy: -90.194515 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 12.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -163.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.555868 (E_RNA) where: Base-Base interactions energy: -83.379 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.694 local terms energy: -90.483251 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -175.260744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.260744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254178 (E_RNA) where: Base-Base interactions energy: -84.466 where: short stacking energy: -54.714 Base-Backbone interact. energy: -0.639 local terms energy: -96.148884 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -464.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666205 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.228 local terms energy: -145.654709 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -473.154716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.154716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257978 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -150.374 Base-Backbone interact. energy: 0.760 local terms energy: -155.798250 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 19.103 (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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -407.178238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.178238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.614871 (E_RNA) where: Base-Base interactions energy: -285.500 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.845 local terms energy: -134.451334 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 13.437 (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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -436.961078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.961078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885950 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.004 local terms energy: -144.132525 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 15.925 (S_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: 274 Temperature: 1.100000 Total energy: -427.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815523 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -134.110 Base-Backbone interact. energy: 0.577 local terms energy: -125.762117 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 18.598 (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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -332.524236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.524236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.114173 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -91.245 Base-Backbone interact. energy: -0.904 local terms energy: -123.474824 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 5.590 (S_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: 274 Temperature: 1.200000 Total energy: -294.600174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.600174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.016444 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.798 local terms energy: -117.421582 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 16.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -171.263163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.185905 (E_RNA) where: Base-Base interactions energy: -104.115 where: short stacking energy: -50.192 Base-Backbone interact. energy: -1.244 local terms energy: -72.827041 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -168.279566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.279566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.227737 (E_RNA) where: Base-Base interactions energy: -96.954 where: short stacking energy: -56.370 Base-Backbone interact. energy: 2.740 local terms energy: -88.014113 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -124.113432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.113432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.219766 (E_RNA) where: Base-Base interactions energy: -54.821 where: short stacking energy: -29.542 Base-Backbone interact. energy: 3.484 local terms energy: -87.882986 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -472.228792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722036 (E_RNA) where: Base-Base interactions energy: -338.996 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.105 local terms energy: -150.621533 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 17.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -468.602759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.602759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.115861 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.251 local terms energy: -159.526671 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 20.513 (S_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: 1.000000 Total energy: -415.563728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.563728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.595470 (E_RNA) where: Base-Base interactions energy: -291.708 where: short stacking energy: -133.858 Base-Backbone interact. energy: 2.310 local terms energy: -141.197828 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 15.032 (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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -442.006509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.006509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.610841 (E_RNA) where: Base-Base interactions energy: -317.908 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.142 local terms energy: -142.561227 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 18.604 (S_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: 275 Temperature: 1.100000 Total energy: -437.247693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019079 (E_RNA) where: Base-Base interactions energy: -314.112 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.095 local terms energy: -140.811915 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 17.771 (S_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: 275 Temperature: 1.150000 Total energy: -312.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.539087 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -85.690 Base-Backbone interact. energy: -1.014 local terms energy: -116.036010 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -22.246 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -326.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454626 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.579 local terms energy: -112.718717 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 16.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -169.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.508333 (E_RNA) where: Base-Base interactions energy: -93.954 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.447 local terms energy: -86.107234 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -157.919457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.919457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.390566 (E_RNA) where: Base-Base interactions energy: -79.957 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.573 local terms energy: -86.860865 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -181.203762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.203762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770118 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.643 local terms energy: -75.215995 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -471.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.071380 (E_RNA) where: Base-Base interactions energy: -342.560 where: short stacking energy: -140.141 Base-Backbone interact. energy: 0.750 local terms energy: -142.345916 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 11.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -463.152496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.152496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.223590 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.730 local terms energy: -150.798751 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 23.071 (S_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: 276 Temperature: 1.000000 Total energy: -457.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246797 (E_RNA) where: Base-Base interactions energy: -329.605 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.008 local terms energy: -146.633796 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -415.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.411917 (E_RNA) where: Base-Base interactions energy: -289.170 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.545 local terms energy: -140.696554 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -424.780317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.780317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.695639 (E_RNA) where: Base-Base interactions energy: -292.378 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.011 local terms energy: -145.307055 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -321.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015902 (E_RNA) where: Base-Base interactions energy: -211.298 where: short stacking energy: -86.328 Base-Backbone interact. energy: 0.295 local terms energy: -117.012399 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 6.104 (S_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: 276 Temperature: 1.200000 Total energy: -331.970199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742458 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -111.069 Base-Backbone interact. energy: -1.014 local terms energy: -105.560211 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 16.772 (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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -169.175029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.175029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.955921 (E_RNA) where: Base-Base interactions energy: -96.497 where: short stacking energy: -62.970 Base-Backbone interact. energy: 2.548 local terms energy: -83.006341 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -155.601797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.330796 (E_RNA) where: Base-Base interactions energy: -69.288 where: short stacking energy: -47.563 Base-Backbone interact. energy: -0.720 local terms energy: -97.323226 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -179.813192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.813192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.442881 (E_RNA) where: Base-Base interactions energy: -100.143 where: short stacking energy: -48.623 Base-Backbone interact. energy: -1.001 local terms energy: -91.299234 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -454.748636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.748636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774498 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -143.071 Base-Backbone interact. energy: 1.262 local terms energy: -143.505550 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 15.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -473.771729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861780 (E_RNA) where: Base-Base interactions energy: -335.796 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.013 local terms energy: -156.052781 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 18.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -467.219336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246200 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -139.460 Base-Backbone interact. energy: -1.183 local terms energy: -154.167398 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 22.027 (S_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: 277 Temperature: 1.050000 Total energy: -457.081791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.081791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424792 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.006 local terms energy: -143.900164 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 18.343 (S_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: 277 Temperature: 1.100000 Total energy: -402.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.954164 (E_RNA) where: Base-Base interactions energy: -283.615 where: short stacking energy: -127.078 Base-Backbone interact. energy: 1.833 local terms energy: -138.690619 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 16.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -345.223563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.223563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.515451 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -95.976 Base-Backbone interact. energy: 0.620 local terms energy: -120.590091 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 12.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -314.941109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.941109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.626968 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.266 local terms energy: -117.286054 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 9.686 (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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -170.867006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.867006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.371571 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -43.927 Base-Backbone interact. energy: 0.168 local terms energy: -91.910447 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.528086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.528086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.291986 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -39.829 Base-Backbone interact. energy: -0.288 local terms energy: -78.486666 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -149.990249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.990249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.618434 (E_RNA) where: Base-Base interactions energy: -93.087 where: short stacking energy: -44.021 Base-Backbone interact. energy: -1.186 local terms energy: -71.346002 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 15.628 (S_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: 278 Temperature: 0.900000 Total energy: -475.705712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.705712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937955 (E_RNA) where: Base-Base interactions energy: -338.025 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.004 local terms energy: -155.908664 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 18.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -457.748179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319662 (E_RNA) where: Base-Base interactions energy: -325.048 where: short stacking energy: -146.544 Base-Backbone interact. energy: 1.010 local terms energy: -142.924828 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -470.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715116 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.091 local terms energy: -159.842473 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 18.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -463.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791935 (E_RNA) where: Base-Base interactions energy: -330.171 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.005 local terms energy: -152.615670 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 19.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -385.741094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.456731 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.060 local terms energy: -131.577958 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 14.716 (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: 278 Temperature: 1.150000 Total energy: -341.319368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.252367 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -117.084 Base-Backbone interact. energy: -0.020 local terms energy: -126.826138 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -292.907510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.907510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.233433 (E_RNA) where: Base-Base interactions energy: -199.970 where: short stacking energy: -85.162 Base-Backbone interact. energy: -1.288 local terms energy: -105.975377 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 14.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -146.732591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.732591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.798127 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -48.387 Base-Backbone interact. energy: -0.516 local terms energy: -83.270885 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -184.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808657 (E_RNA) where: Base-Base interactions energy: -93.444 where: short stacking energy: -40.551 Base-Backbone interact. energy: -1.454 local terms energy: -101.195863 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -126.585492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.585492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190097 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -30.910 Base-Backbone interact. energy: 0.522 local terms energy: -76.168861 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 7.605 (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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -476.066170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918941 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.150 local terms energy: -152.725366 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 18.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -453.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279120 (E_RNA) where: Base-Base interactions energy: -317.047 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.706 local terms energy: -147.526911 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 11.633 (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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -457.554320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.554320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416284 (E_RNA) where: Base-Base interactions energy: -327.445 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.015 local terms energy: -146.956731 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -454.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725745 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.062 local terms energy: -147.902262 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 17.093 (S_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: 279 Temperature: 1.100000 Total energy: -373.175191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851424 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.422 local terms energy: -125.013816 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -310.833961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.833961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972334 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.056 local terms energy: -118.330709 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 8.138 (S_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: 279 Temperature: 1.200000 Total energy: -322.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.769975 (E_RNA) where: Base-Base interactions energy: -217.487 where: short stacking energy: -99.740 Base-Backbone interact. energy: 0.854 local terms energy: -124.136999 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 18.702 (S_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: 279 Temperature: 1.250000 Total energy: -159.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.321449 (E_RNA) where: Base-Base interactions energy: -86.696 where: short stacking energy: -46.184 Base-Backbone interact. energy: -0.595 local terms energy: -85.030493 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 12.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -156.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.875657 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.098 local terms energy: -102.504437 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -134.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.482261 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -37.186 Base-Backbone interact. energy: 1.160 local terms energy: -82.690791 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: 4.129 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -476.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469789 (E_RNA) where: Base-Base interactions energy: -338.765 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.018 local terms energy: -158.687536 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 20.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -445.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080243 (E_RNA) where: Base-Base interactions energy: -313.159 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.428 local terms energy: -144.507766 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -454.002850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.002850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911022 (E_RNA) where: Base-Base interactions energy: -317.842 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.017 local terms energy: -152.052255 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 15.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -434.869037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.984296 (E_RNA) where: Base-Base interactions energy: -304.801 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.148 local terms energy: -146.035108 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 16.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -363.997322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.997322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.936400 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.161 local terms energy: -116.770351 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 16.939 (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: 280 Temperature: 1.150000 Total energy: -307.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983168 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.437 local terms energy: -106.240016 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -319.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.057594 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -102.312 Base-Backbone interact. energy: -1.288 local terms energy: -103.304983 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -193.946235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.946235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.720271 (E_RNA) where: Base-Base interactions energy: -105.608 where: short stacking energy: -45.898 Base-Backbone interact. energy: 0.418 local terms energy: -94.530156 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -166.769727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.769727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.566250 (E_RNA) where: Base-Base interactions energy: -88.315 where: short stacking energy: -54.514 Base-Backbone interact. energy: 0.298 local terms energy: -88.548976 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -129.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881938 (E_RNA) where: Base-Base interactions energy: -64.015 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.389 local terms energy: -75.477993 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 10.502 (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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -478.461525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228392 (E_RNA) where: Base-Base interactions energy: -342.474 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.221 local terms energy: -153.533378 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 17.767 (S_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: 281 Temperature: 0.950000 Total energy: -469.518504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113192 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.133 local terms energy: -152.720647 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 17.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -439.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.806615 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -137.027 Base-Backbone interact. energy: 0.100 local terms energy: -146.716817 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 19.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -427.588300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.588300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.851646 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -125.513 Base-Backbone interact. energy: -0.035 local terms energy: -141.645736 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -373.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661284 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.733 local terms energy: -124.127211 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 14.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -309.092122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.092122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394502 (E_RNA) where: Base-Base interactions energy: -204.947 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.160 local terms energy: -111.287155 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 7.302 (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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -307.733279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.733279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875014 (E_RNA) where: Base-Base interactions energy: -197.892 where: short stacking energy: -86.464 Base-Backbone interact. energy: -0.113 local terms energy: -118.870391 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -190.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.899591 (E_RNA) where: Base-Base interactions energy: -89.224 where: short stacking energy: -57.636 Base-Backbone interact. energy: 0.386 local terms energy: -108.081036 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -179.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.216952 (E_RNA) where: Base-Base interactions energy: -101.043 where: short stacking energy: -65.819 Base-Backbone interact. energy: 1.212 local terms energy: -87.385669 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -155.749577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.178926 (E_RNA) where: Base-Base interactions energy: -73.111 where: short stacking energy: -40.043 Base-Backbone interact. energy: -2.337 local terms energy: -90.730619 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 10.429 (S_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: 282 Temperature: 0.900000 Total energy: -470.987502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504798 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.008 local terms energy: -147.310724 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -467.629321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.629321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471042 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.001 local terms energy: -149.022285 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 19.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -435.944573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053316 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.168 local terms energy: -132.538158 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 14.109 (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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -430.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702984 (E_RNA) where: Base-Base interactions energy: -299.279 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.197 local terms energy: -145.226592 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 14.114 (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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -379.153644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.106485 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.772 local terms energy: -125.550633 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -345.643592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.677683 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.307 local terms energy: -123.750677 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 14.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -313.715399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.715399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.726714 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.307 local terms energy: -108.862057 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 12.011 (S_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: 282 Temperature: 1.250000 Total energy: -205.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.680155 (E_RNA) where: Base-Base interactions energy: -125.794 where: short stacking energy: -67.825 Base-Backbone interact. energy: -1.227 local terms energy: -85.659814 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -189.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255525 (E_RNA) where: Base-Base interactions energy: -95.228 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.975 local terms energy: -99.787271 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -208.748353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858132 (E_RNA) where: Base-Base interactions energy: -133.542 where: short stacking energy: -63.391 Base-Backbone interact. energy: 1.306 local terms energy: -84.622088 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -470.054302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421855 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -146.840 Base-Backbone interact. energy: 0.049 local terms energy: -148.782528 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 21.368 (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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -444.154084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222749 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.002 local terms energy: -150.065880 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 13.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -458.529755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135497 (E_RNA) where: Base-Base interactions energy: -326.700 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.046 local terms energy: -151.389358 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 19.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -436.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.912976 (E_RNA) where: Base-Base interactions energy: -308.594 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.062 local terms energy: -144.256461 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 16.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -388.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.221888 (E_RNA) where: Base-Base interactions energy: -271.186 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.238 local terms energy: -128.797672 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -330.059520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.059520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780708 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -97.093 Base-Backbone interact. energy: 0.113 local terms energy: -113.569825 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -311.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307569 (E_RNA) where: Base-Base interactions energy: -224.313 where: short stacking energy: -101.140 Base-Backbone interact. energy: 3.828 local terms energy: -110.823113 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -198.138970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.138970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157910 (E_RNA) where: Base-Base interactions energy: -96.084 where: short stacking energy: -50.482 Base-Backbone interact. energy: 2.422 local terms energy: -111.496406 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -194.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.058043 (E_RNA) where: Base-Base interactions energy: -101.008 where: short stacking energy: -49.478 Base-Backbone interact. energy: -0.472 local terms energy: -105.578754 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 12.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -240.749088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.749088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.335418 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.596 local terms energy: -83.781801 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 10.586 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -469.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.710653 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.107 local terms energy: -149.060667 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -459.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.497999 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.217 local terms energy: -147.866236 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 16.103 (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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -443.888243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914086 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.080 local terms energy: -143.344440 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 10.026 (S_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: 284 Temperature: 1.050000 Total energy: -457.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812621 (E_RNA) where: Base-Base interactions energy: -330.256 where: short stacking energy: -138.466 Base-Backbone interact. energy: -1.078 local terms energy: -146.478692 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 20.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -384.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.439104 (E_RNA) where: Base-Base interactions energy: -270.928 where: short stacking energy: -104.597 Base-Backbone interact. energy: 2.018 local terms energy: -126.790173 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -339.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.667744 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.951 local terms energy: -113.524966 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 17.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -293.701237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.222832 (E_RNA) where: Base-Base interactions energy: -204.063 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.154 local terms energy: -106.005484 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 16.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -219.405018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.405018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.145465 (E_RNA) where: Base-Base interactions energy: -116.607 where: short stacking energy: -82.254 Base-Backbone interact. energy: -1.275 local terms energy: -109.263536 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -237.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.381419 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.370 local terms energy: -102.016078 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -162.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.171159 (E_RNA) where: Base-Base interactions energy: -82.360 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.244 local terms energy: -87.566950 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -471.773992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.348548 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.105 local terms energy: -154.888538 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 17.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -454.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.299391 (E_RNA) where: Base-Base interactions energy: -319.215 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.100 local terms energy: -146.984713 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 12.135 (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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -447.145069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.342672 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.031 local terms energy: -148.206960 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 17.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -393.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.831101 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -115.451 Base-Backbone interact. energy: 1.311 local terms energy: -140.400115 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -437.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.880571 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.175 local terms energy: -133.481267 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -353.527105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.527105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021654 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -96.685 Base-Backbone interact. energy: 0.944 local terms energy: -129.860663 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 12.495 (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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -369.568631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.568631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.196522 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.359 local terms energy: -122.905606 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -290.420820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.420820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401216 (E_RNA) where: Base-Base interactions energy: -197.020 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.182 local terms energy: -109.199291 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 15.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -171.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.674983 (E_RNA) where: Base-Base interactions energy: -87.701 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.552 local terms energy: -87.422614 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -184.076367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.076367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669348 (E_RNA) where: Base-Base interactions energy: -92.800 where: short stacking energy: -56.321 Base-Backbone interact. energy: -0.183 local terms energy: -96.686455 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -470.363694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118131 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.015 local terms energy: -156.505739 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 18.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -452.216660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.216660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.113831 (E_RNA) where: Base-Base interactions energy: -312.277 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.318 local terms energy: -150.519340 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -448.933760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.933760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352949 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.608 local terms energy: -147.890969 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 18.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -392.335793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.939719 (E_RNA) where: Base-Base interactions energy: -283.099 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.632 local terms energy: -120.337995 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -450.100265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.100265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.879795 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.302 local terms energy: -150.583332 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -364.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751750 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.332 local terms energy: -123.446209 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 16.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -368.946662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.946662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.849695 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.850 local terms energy: -120.627741 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 18.903 (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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -286.161367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.161367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.322699 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.823 local terms energy: -98.513208 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 11.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -155.817324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.817324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.711910 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -46.598 Base-Backbone interact. energy: -0.287 local terms energy: -102.105041 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 14.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.980861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.980861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.945116 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.360 local terms energy: -96.932572 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 14.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -480.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517843 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.002 local terms energy: -157.198567 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -446.661473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.661473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.453384 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.004 local terms energy: -149.719586 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 13.792 (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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -445.413839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.413839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.897676 (E_RNA) where: Base-Base interactions energy: -312.082 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.174 local terms energy: -147.641494 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 14.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -434.556091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.677481 (E_RNA) where: Base-Base interactions energy: -303.776 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.158 local terms energy: -142.891944 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -365.999447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.908536 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -107.086 Base-Backbone interact. energy: -0.102 local terms energy: -131.516956 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 13.909 (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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -380.413674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.413674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.636873 (E_RNA) where: Base-Base interactions energy: -273.870 where: short stacking energy: -123.155 Base-Backbone interact. energy: -1.457 local terms energy: -121.310408 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 16.223 (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: 287 Temperature: 1.200000 Total energy: -338.183982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.183982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.195497 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.933 local terms energy: -116.178397 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 17.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -289.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332318 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.918 local terms energy: -101.631087 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 15.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -165.872958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.872958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.492115 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.041 local terms energy: -108.147236 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -138.296103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.296103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.755906 (E_RNA) where: Base-Base interactions energy: -61.736 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.610 local terms energy: -85.952804 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 9.460 (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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -479.325020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.343282 (E_RNA) where: Base-Base interactions energy: -343.567 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.007 local terms energy: -156.769135 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -438.017552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.017552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959642 (E_RNA) where: Base-Base interactions energy: -313.638 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.081 local terms energy: -137.240794 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 12.942 (S_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: 288 Temperature: 1.000000 Total energy: -458.225446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.225446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170702 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.208 local terms energy: -148.508553 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -431.886131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.417275 (E_RNA) where: Base-Base interactions energy: -303.266 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.150 local terms energy: -143.000854 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 14.531 (S_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: 288 Temperature: 1.100000 Total energy: -410.354955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.354955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.401905 (E_RNA) where: Base-Base interactions energy: -296.133 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.008 local terms energy: -129.260596 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -349.748980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.748980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.180250 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.852 local terms energy: -115.319828 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -308.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330288 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.287 local terms energy: -115.568284 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 13.110 (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: 288 Temperature: 1.250000 Total energy: -292.968531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187103 (E_RNA) where: Base-Base interactions energy: -177.059 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.293 local terms energy: -127.835531 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -153.520143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.520143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.915694 (E_RNA) where: Base-Base interactions energy: -66.768 where: short stacking energy: -44.182 Base-Backbone interact. energy: 3.760 local terms energy: -98.433283 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -158.082058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.082058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.417821 (E_RNA) where: Base-Base interactions energy: -98.514 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.434 local terms energy: -66.469987 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -468.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033388 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.591 local terms energy: -146.944698 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -460.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.696080 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.544 local terms energy: -150.016828 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 13.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -435.830638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.830638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.071324 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.309 local terms energy: -131.897766 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 16.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -430.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.578489 (E_RNA) where: Base-Base interactions energy: -294.142 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.423 local terms energy: -150.146048 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -420.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751713 (E_RNA) where: Base-Base interactions energy: -293.432 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.299 local terms energy: -144.021215 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 17.476 (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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -351.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.012488 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -98.826 Base-Backbone interact. energy: 0.315 local terms energy: -115.131322 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -305.099090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513720 (E_RNA) where: Base-Base interactions energy: -204.545 where: short stacking energy: -84.231 Base-Backbone interact. energy: -0.022 local terms energy: -112.947023 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 12.415 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -280.981133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.981133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.462009 (E_RNA) where: Base-Base interactions energy: -179.301 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.244 local terms energy: -110.873881 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -145.265224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.374657 (E_RNA) where: Base-Base interactions energy: -69.687 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.624 local terms energy: -85.798542 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -154.953967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.953967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.214859 (E_RNA) where: Base-Base interactions energy: -73.911 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.082 local terms energy: -91.221762 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -480.393347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965713 (E_RNA) where: Base-Base interactions energy: -344.391 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.010 local terms energy: -153.564797 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 17.572 (S_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: 290 Temperature: 0.950000 Total energy: -461.072485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.072485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.895971 (E_RNA) where: Base-Base interactions energy: -324.275 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.455 local terms energy: -153.593977 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -441.085731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059368 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.011 local terms energy: -150.599620 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 18.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -450.920457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.344261 (E_RNA) where: Base-Base interactions energy: -312.026 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.003 local terms energy: -154.315655 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 15.424 (S_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: 1.100000 Total energy: -422.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.660626 (E_RNA) where: Base-Base interactions energy: -305.557 where: short stacking energy: -119.126 Base-Backbone interact. energy: -0.256 local terms energy: -131.847736 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -350.691185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.691185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.181213 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.280 local terms energy: -125.226196 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 11.490 (S_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: 290 Temperature: 1.200000 Total energy: -303.246202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.246202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.470243 (E_RNA) where: Base-Base interactions energy: -204.143 where: short stacking energy: -84.577 Base-Backbone interact. energy: -1.305 local terms energy: -109.021515 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 11.224 (S_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: 290 Temperature: 1.250000 Total energy: -338.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757280 (E_RNA) where: Base-Base interactions energy: -225.044 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.478 local terms energy: -124.234767 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -115.929920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.929920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.367870 (E_RNA) where: Base-Base interactions energy: -54.746 where: short stacking energy: -42.086 Base-Backbone interact. energy: -0.402 local terms energy: -76.150733 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: 3.471 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -158.677928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.677928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.462264 (E_RNA) where: Base-Base interactions energy: -93.675 where: short stacking energy: -52.932 Base-Backbone interact. energy: -1.657 local terms energy: -73.732479 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -472.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130200 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.145 local terms energy: -152.144074 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 18.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -459.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271436 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.002 local terms energy: -161.777833 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -428.075017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.075017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169562 (E_RNA) where: Base-Base interactions energy: -314.571 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.125 local terms energy: -134.473016 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 21.095 (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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -444.517527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.517527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968491 (E_RNA) where: Base-Base interactions energy: -302.708 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.014 local terms energy: -153.546163 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 11.451 (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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -423.292243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.292243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864880 (E_RNA) where: Base-Base interactions energy: -296.738 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.255 local terms energy: -140.871760 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 14.573 (S_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: 291 Temperature: 1.150000 Total energy: -304.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651458 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.388 local terms energy: -116.966503 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 11.168 (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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -300.171226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027455 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -98.208 Base-Backbone interact. energy: 1.176 local terms energy: -118.277294 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 17.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -368.172865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372223 (E_RNA) where: Base-Base interactions energy: -254.926 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.312 local terms energy: -119.134390 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -147.264218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.282393 (E_RNA) where: Base-Base interactions energy: -71.213 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.845 local terms energy: -85.224238 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -124.258206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.258206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.747298 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -20.487 Base-Backbone interact. energy: 0.206 local terms energy: -70.333235 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 8.962 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -470.692893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.692893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.687779 (E_RNA) where: Base-Base interactions energy: -324.038 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.775 local terms energy: -161.666522 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 14.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -467.557161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.451185 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.019 local terms energy: -149.853692 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 18.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -427.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.290997 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.304 local terms energy: -134.339863 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 13.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -420.906120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.906120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.949428 (E_RNA) where: Base-Base interactions energy: -299.389 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.446 local terms energy: -139.114767 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 18.043 (S_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: 292 Temperature: 1.100000 Total energy: -416.732949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.732949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.834263 (E_RNA) where: Base-Base interactions energy: -285.094 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.197 local terms energy: -145.543436 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 14.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -327.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.781818 (E_RNA) where: Base-Base interactions energy: -219.033 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.076 local terms energy: -118.672649 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 10.354 (S_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: 292 Temperature: 1.200000 Total energy: -376.915224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.915224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310118 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -112.255 Base-Backbone interact. energy: 1.035 local terms energy: -134.937857 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -302.106958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.106958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.621471 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.273 local terms energy: -108.199004 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 18.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -138.516439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.516439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.052932 (E_RNA) where: Base-Base interactions energy: -68.995 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.182 local terms energy: -82.876560 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -165.213009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.413583 (E_RNA) where: Base-Base interactions energy: -100.643 where: short stacking energy: -52.248 Base-Backbone interact. energy: 0.366 local terms energy: -73.137164 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 8.201 (S_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: 293 Temperature: 0.900000 Total energy: -471.752154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.752154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229437 (E_RNA) where: Base-Base interactions energy: -322.482 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.328 local terms energy: -165.419283 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 16.477 (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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -441.343561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.928076 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.866 local terms energy: -142.411253 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 13.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -459.293293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994900 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.008 local terms energy: -146.392609 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 19.702 (S_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: 293 Temperature: 1.050000 Total energy: -425.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.438085 (E_RNA) where: Base-Base interactions energy: -304.602 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.596 local terms energy: -132.239924 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -428.116500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.116500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.909581 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.714 local terms energy: -126.390800 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -408.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.074819 (E_RNA) where: Base-Base interactions energy: -290.607 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.251 local terms energy: -132.216465 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 14.276 (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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -303.085794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.085794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.160069 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -84.071 Base-Backbone interact. energy: -1.205 local terms energy: -115.011006 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -276.675407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.675407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.261494 (E_RNA) where: Base-Base interactions energy: -174.754 where: short stacking energy: -79.086 Base-Backbone interact. energy: 0.030 local terms energy: -114.538258 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -123.520685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.520685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.652390 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -25.307 Base-Backbone interact. energy: -0.045 local terms energy: -87.811108 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -127.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.906607 (E_RNA) where: Base-Base interactions energy: -56.004 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.339 local terms energy: -85.564161 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 14.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -474.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795800 (E_RNA) where: Base-Base interactions energy: -331.064 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.002 local terms energy: -160.175033 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -449.692598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750423 (E_RNA) where: Base-Base interactions energy: -307.444 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.569 local terms energy: -158.794083 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 17.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -449.395660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723572 (E_RNA) where: Base-Base interactions energy: -323.145 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.003 local terms energy: -143.575605 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 17.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -414.999304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.622127 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.759 local terms energy: -139.016355 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -416.541199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.541199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.195796 (E_RNA) where: Base-Base interactions energy: -309.915 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.107 local terms energy: -119.173756 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 12.655 (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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -410.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.657702 (E_RNA) where: Base-Base interactions energy: -300.247 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.589 local terms energy: -125.822146 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 16.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -303.329747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.329747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.716361 (E_RNA) where: Base-Base interactions energy: -192.656 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.127 local terms energy: -121.386200 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 10.387 (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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -259.360299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.360299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.967765 (E_RNA) where: Base-Base interactions energy: -172.798 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.845 local terms energy: -96.516922 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -169.942192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.942192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.311785 (E_RNA) where: Base-Base interactions energy: -80.075 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.982 local terms energy: -94.719942 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -156.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383786 (E_RNA) where: Base-Base interactions energy: -89.046 where: short stacking energy: -36.460 Base-Backbone interact. energy: 1.449 local terms energy: -81.786210 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -466.628081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.682241 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.244 local terms energy: -156.432771 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 9.054 (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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -452.100399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.100399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431346 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.845 local terms energy: -157.155119 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 17.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -442.712001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.712001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.219651 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.128 local terms energy: -142.813056 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 22.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -425.004270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.004270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.829640 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -125.035 Base-Backbone interact. energy: 1.708 local terms energy: -138.990177 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -411.767571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.767571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688973 (E_RNA) where: Base-Base interactions energy: -281.115 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.383 local terms energy: -144.191133 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -420.286008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.286008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.518125 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.781 local terms energy: -132.663574 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 14.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -293.890618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.655123 (E_RNA) where: Base-Base interactions energy: -188.562 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.254 local terms energy: -120.838988 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 15.765 (S_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: 295 Temperature: 1.250000 Total energy: -240.273671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.273671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.805543 (E_RNA) where: Base-Base interactions energy: -145.516 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.554 local terms energy: -105.856769 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -178.296522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.296522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180387 (E_RNA) where: Base-Base interactions energy: -89.303 where: short stacking energy: -51.755 Base-Backbone interact. energy: 0.034 local terms energy: -96.911582 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -198.259140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.259140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.301904 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -51.511 Base-Backbone interact. energy: -0.772 local terms energy: -84.934550 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 9.043 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -465.421531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302442 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.431 local terms energy: -154.848423 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -447.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.722661 (E_RNA) where: Base-Base interactions energy: -309.316 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.501 local terms energy: -152.905992 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 14.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -438.889095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.889095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.141305 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.232 local terms energy: -148.747600 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 19.252 (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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -444.834352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.834352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.929390 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.248 local terms energy: -150.574518 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 23.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -422.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451710 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.016 local terms energy: -133.795386 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 15.316 (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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -388.263341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.739432 (E_RNA) where: Base-Base interactions energy: -260.247 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.854 local terms energy: -138.638845 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 11.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -289.342348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607028 (E_RNA) where: Base-Base interactions energy: -192.680 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.741 local terms energy: -102.185999 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -23.288 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -302.180391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.180391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.829080 (E_RNA) where: Base-Base interactions energy: -197.732 where: short stacking energy: -89.022 Base-Backbone interact. energy: 2.345 local terms energy: -123.441898 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 16.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -206.652484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.652484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.808167 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -60.695 Base-Backbone interact. energy: -1.424 local terms energy: -92.768717 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -11.381 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -130.914043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.914043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.311224 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.112 local terms energy: -79.790389 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 10.397 (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: 297 Temperature: 0.900000 Total energy: -458.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.715733 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.401 local terms energy: -154.823218 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -457.794491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.794491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.793303 (E_RNA) where: Base-Base interactions energy: -306.619 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.166 local terms energy: -163.008499 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 11.999 (S_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: 297 Temperature: 1.000000 Total energy: -420.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268858 (E_RNA) where: Base-Base interactions energy: -296.391 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.082 local terms energy: -135.796097 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -431.675179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.675179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.636134 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.258 local terms energy: -135.392678 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 12.961 (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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -440.529010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.529010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.103177 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.240 local terms energy: -146.576828 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 17.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -362.500697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.500697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.050336 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.163 local terms energy: -121.935693 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 11.550 (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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -271.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.192473 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -89.727 Base-Backbone interact. energy: 1.880 local terms energy: -112.607665 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 12.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -273.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.542997 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.292 local terms energy: -103.331431 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -199.493059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.493059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.516911 (E_RNA) where: Base-Base interactions energy: -128.002 where: short stacking energy: -64.843 Base-Backbone interact. energy: 3.384 local terms energy: -86.898897 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -149.731502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.731502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.558677 (E_RNA) where: Base-Base interactions energy: -83.701 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.666 local terms energy: -77.191718 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -462.502662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.502662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.407615 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.528 local terms energy: -147.126552 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -456.499656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147727 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.486 local terms energy: -151.900784 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 11.648 (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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -450.718837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.718837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658361 (E_RNA) where: Base-Base interactions energy: -310.709 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.019 local terms energy: -152.929987 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -416.157609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.157609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.827089 (E_RNA) where: Base-Base interactions energy: -295.965 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.824 local terms energy: -136.038081 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 16.669 (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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -436.879421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.879421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980807 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.341 local terms energy: -149.397652 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 21.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -377.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.989802 (E_RNA) where: Base-Base interactions energy: -257.670 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.954 local terms energy: -129.365372 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -282.185670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.185670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.210564 (E_RNA) where: Base-Base interactions energy: -176.830 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.749 local terms energy: -125.447562 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -265.258964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.258964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.807515 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -71.163 Base-Backbone interact. energy: 0.289 local terms energy: -98.053474 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -228.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.771294 (E_RNA) where: Base-Base interactions energy: -132.377 where: short stacking energy: -80.954 Base-Backbone interact. energy: 1.475 local terms energy: -111.868914 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 14.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -159.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.168157 (E_RNA) where: Base-Base interactions energy: -99.394 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.453 local terms energy: -69.483234 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -467.162664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.162664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996643 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.081 local terms energy: -153.931538 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 12.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -453.331344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.331344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916540 (E_RNA) where: Base-Base interactions energy: -314.090 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.603 local terms energy: -152.223708 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 13.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -433.133245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.133245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.812851 (E_RNA) where: Base-Base interactions energy: -314.998 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.146 local terms energy: -132.435796 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 13.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -434.849493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825340 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.697 local terms energy: -142.931257 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 16.976 (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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -422.157631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.157631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.168720 (E_RNA) where: Base-Base interactions energy: -298.081 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.117 local terms energy: -135.970639 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -380.122945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.295312 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.098 local terms energy: -134.958844 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -295.407675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.407675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.312202 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -84.055 Base-Backbone interact. energy: -2.072 local terms energy: -124.578811 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -251.676220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.389038 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -80.102 Base-Backbone interact. energy: 3.054 local terms energy: -104.304280 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 16.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -249.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.299379 (E_RNA) where: Base-Base interactions energy: -168.201 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.891 local terms energy: -93.206622 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 12.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -137.962561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.962561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.876552 (E_RNA) where: Base-Base interactions energy: -72.183 where: short stacking energy: -49.414 Base-Backbone interact. energy: -1.124 local terms energy: -76.569903 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 11.914 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -462.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900109 (E_RNA) where: Base-Base interactions energy: -326.325 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.500 local terms energy: -151.075841 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 15.031 (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: 300 Temperature: 0.950000 Total energy: -460.673862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664571 (E_RNA) where: Base-Base interactions energy: -310.773 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.053 local terms energy: -158.838518 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 8.991 (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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -434.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.384880 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.007 local terms energy: -138.175543 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 17.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -443.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911527 (E_RNA) where: Base-Base interactions energy: -308.148 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.600 local terms energy: -149.184318 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -403.633799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.633799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.488716 (E_RNA) where: Base-Base interactions energy: -294.613 where: short stacking energy: -107.709 Base-Backbone interact. energy: 0.323 local terms energy: -123.288907 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 13.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -363.295422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289466 (E_RNA) where: Base-Base interactions energy: -254.336 where: short stacking energy: -104.307 Base-Backbone interact. energy: -0.569 local terms energy: -118.384766 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 9.994 (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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -302.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.132402 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -104.123 Base-Backbone interact. energy: 0.095 local terms energy: -108.101898 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 8.933 (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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -263.816114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.816114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.212105 (E_RNA) where: Base-Base interactions energy: -166.514 where: short stacking energy: -72.183 Base-Backbone interact. energy: 3.166 local terms energy: -115.802215 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -223.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334167 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -73.549 Base-Backbone interact. energy: -1.073 local terms energy: -93.698417 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -134.675242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.675242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.489389 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -33.512 Base-Backbone interact. energy: 0.197 local terms energy: -73.831217 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: 4.690 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -473.624885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.624885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.583442 (E_RNA) where: Base-Base interactions energy: -327.373 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.256 local terms energy: -157.954314 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -450.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620287 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.099 local terms energy: -146.824154 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 13.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -430.893181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.893181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.200478 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -126.365 Base-Backbone interact. energy: 1.246 local terms energy: -140.726896 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 18.307 (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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -450.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026490 (E_RNA) where: Base-Base interactions energy: -311.108 where: short stacking energy: -132.533 Base-Backbone interact. energy: 0.860 local terms energy: -157.778684 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 17.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -424.232711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.232711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.842733 (E_RNA) where: Base-Base interactions energy: -300.459 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.256 local terms energy: -137.127583 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 13.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -381.082425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.082425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473866 (E_RNA) where: Base-Base interactions energy: -261.011 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.129 local terms energy: -131.334192 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -33.923 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -268.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497187 (E_RNA) where: Base-Base interactions energy: -186.742 where: short stacking energy: -81.800 Base-Backbone interact. energy: -1.387 local terms energy: -95.436409 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -270.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.343865 (E_RNA) where: Base-Base interactions energy: -183.235 where: short stacking energy: -88.737 Base-Backbone interact. energy: 0.575 local terms energy: -101.683637 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 13.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -238.372137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.372137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.863763 (E_RNA) where: Base-Base interactions energy: -156.645 where: short stacking energy: -75.149 Base-Backbone interact. energy: 0.039 local terms energy: -92.651855 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -141.974395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.067833 (E_RNA) where: Base-Base interactions energy: -58.848 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.733 local terms energy: -91.487172 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -460.989980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.989980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007582 (E_RNA) where: Base-Base interactions energy: -319.556 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.154 local terms energy: -155.755325 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 14.018 (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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -467.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604754 (E_RNA) where: Base-Base interactions energy: -325.935 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.283 local terms energy: -155.386187 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 14.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -465.710773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503136 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -149.855 Base-Backbone interact. energy: 1.781 local terms energy: -142.457108 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 18.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -430.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.772560 (E_RNA) where: Base-Base interactions energy: -304.285 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.005 local terms energy: -142.482896 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -404.607403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.607403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.094561 (E_RNA) where: Base-Base interactions energy: -285.061 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.723 local terms energy: -137.310626 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 18.487 (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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -362.528876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.252478 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.180 local terms energy: -113.775328 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -281.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430036 (E_RNA) where: Base-Base interactions energy: -180.529 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.370 local terms energy: -116.213431 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -254.881509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.009789 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -67.052 Base-Backbone interact. energy: -0.651 local terms energy: -100.740684 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -238.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871044 (E_RNA) where: Base-Base interactions energy: -141.812 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.225 local terms energy: -105.833917 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -134.773170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.773170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.914858 (E_RNA) where: Base-Base interactions energy: -55.148 where: short stacking energy: -43.030 Base-Backbone interact. energy: -1.286 local terms energy: -88.480408 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -456.673383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.673383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.522295 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.150 local terms energy: -146.749049 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 14.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -462.341959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.341959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107459 (E_RNA) where: Base-Base interactions energy: -328.206 where: short stacking energy: -145.681 Base-Backbone interact. energy: 0.861 local terms energy: -153.762033 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 18.765 (S_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: 303 Temperature: 1.000000 Total energy: -446.755246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.141223 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.002 local terms energy: -153.645953 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 16.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -405.217441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.217441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.939626 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.119 local terms energy: -134.683272 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -430.406990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.406990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.069945 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.305 local terms energy: -140.774209 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -376.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489415 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.537 local terms energy: -124.652173 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -302.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.153227 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -94.135 Base-Backbone interact. energy: -1.028 local terms energy: -107.365464 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -234.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.099991 (E_RNA) where: Base-Base interactions energy: -141.413 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.357 local terms energy: -105.336783 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -235.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.488033 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.462 local terms energy: -82.344293 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -8.935 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -147.225615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.225615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.513290 (E_RNA) where: Base-Base interactions energy: -80.910 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.249 local terms energy: -79.353768 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -469.911544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909923 (E_RNA) where: Base-Base interactions energy: -329.704 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.550 local terms energy: -156.656165 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 16.998 (S_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: 304 Temperature: 0.950000 Total energy: -441.875555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032473 (E_RNA) where: Base-Base interactions energy: -311.953 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.330 local terms energy: -147.749446 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 18.157 (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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -444.904106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.904106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.734417 (E_RNA) where: Base-Base interactions energy: -315.940 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.245 local terms energy: -144.549355 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 15.830 (S_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: 304 Temperature: 1.050000 Total energy: -397.774560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.774560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164266 (E_RNA) where: Base-Base interactions energy: -280.101 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.428 local terms energy: -133.635561 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -432.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.327139 (E_RNA) where: Base-Base interactions energy: -301.464 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.883 local terms energy: -147.705102 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 16.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -432.980730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.980730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570636 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.071 local terms energy: -135.540993 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 12.590 (S_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: 304 Temperature: 1.200000 Total energy: -324.159114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.159114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813002 (E_RNA) where: Base-Base interactions energy: -215.438 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.421 local terms energy: -121.600413 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -261.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.040809 (E_RNA) where: Base-Base interactions energy: -178.631 where: short stacking energy: -84.699 Base-Backbone interact. energy: -1.646 local terms energy: -91.763253 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -245.650415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.650415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.939228 (E_RNA) where: Base-Base interactions energy: -163.072 where: short stacking energy: -70.579 Base-Backbone interact. energy: -2.127 local terms energy: -95.740796 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 15.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -127.686879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.686879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.042463 (E_RNA) where: Base-Base interactions energy: -44.412 where: short stacking energy: -31.330 Base-Backbone interact. energy: -0.926 local terms energy: -93.704980 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 11.356 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -469.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878681 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.001 local terms energy: -155.391177 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 19.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -451.602523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156412 (E_RNA) where: Base-Base interactions energy: -322.476 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.159 local terms energy: -150.537870 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 17.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -440.361781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146705 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.003 local terms energy: -148.386059 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 17.785 (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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -432.833408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.833408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.861203 (E_RNA) where: Base-Base interactions energy: -311.151 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.661 local terms energy: -136.540816 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -398.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.767342 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.431 local terms energy: -129.656887 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 18.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -430.939850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.939850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.553055 (E_RNA) where: Base-Base interactions energy: -310.132 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.037 local terms energy: -132.962514 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -289.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.902068 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.194 local terms energy: -105.107274 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 11.852 (S_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: 305 Temperature: 1.250000 Total energy: -255.596067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.018826 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.213 local terms energy: -104.213348 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -208.005917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119793 (E_RNA) where: Base-Base interactions energy: -121.416 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.553 local terms energy: -103.151233 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 17.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -169.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.959323 (E_RNA) where: Base-Base interactions energy: -71.055 where: short stacking energy: -40.513 Base-Backbone interact. energy: -0.775 local terms energy: -111.129429 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 13.214 (S_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: 306 Temperature: 0.900000 Total energy: -469.634531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.634531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972872 (E_RNA) where: Base-Base interactions energy: -335.274 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.665 local terms energy: -154.034198 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 20.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -468.851330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.851330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453390 (E_RNA) where: Base-Base interactions energy: -331.893 where: short stacking energy: -144.774 Base-Backbone interact. energy: 0.325 local terms energy: -155.884823 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 18.602 (S_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: 306 Temperature: 1.000000 Total energy: -437.689639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.689639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491739 (E_RNA) where: Base-Base interactions energy: -301.447 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.917 local terms energy: -151.127691 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 15.802 (S_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: 306 Temperature: 1.050000 Total energy: -432.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.054691 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.006 local terms energy: -143.810145 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 19.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -413.572690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.572690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.560532 (E_RNA) where: Base-Base interactions energy: -288.192 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.023 local terms energy: -139.345108 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 13.988 (S_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: 1.150000 Total energy: -394.693160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.693160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123102 (E_RNA) where: Base-Base interactions energy: -282.214 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.938 local terms energy: -128.970442 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 17.430 (S_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: 306 Temperature: 1.200000 Total energy: -258.934201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.934201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.616474 (E_RNA) where: Base-Base interactions energy: -161.164 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.576 local terms energy: -101.876186 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -217.393441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.393441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317078 (E_RNA) where: Base-Base interactions energy: -130.041 where: short stacking energy: -61.991 Base-Backbone interact. energy: -0.174 local terms energy: -97.101286 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -198.817825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.817825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680157 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -58.203 Base-Backbone interact. energy: -0.561 local terms energy: -76.516862 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -119.700070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.700070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.522934 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.032 local terms energy: -86.066024 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 10.823 (S_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: 307 Temperature: 0.900000 Total energy: -475.154223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.736257 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.240 local terms energy: -147.830807 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -461.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.631156 (E_RNA) where: Base-Base interactions energy: -323.939 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.059 local terms energy: -150.634044 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -438.600171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933734 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.305 local terms energy: -149.851532 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 15.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -423.871903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.429739 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.859 local terms energy: -141.583949 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -424.218271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.218271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.795917 (E_RNA) where: Base-Base interactions energy: -298.787 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.111 local terms energy: -142.897792 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 17.578 (S_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: 1.150000 Total energy: -374.834784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.802103 (E_RNA) where: Base-Base interactions energy: -255.243 where: short stacking energy: -110.370 Base-Backbone interact. energy: -1.561 local terms energy: -132.998154 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -268.152942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.376337 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.167 local terms energy: -107.893570 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 16.223 (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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -269.757339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.757339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303255 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -60.124 Base-Backbone interact. energy: 0.195 local terms energy: -101.160993 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -229.457656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.457656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.513194 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.981 local terms energy: -93.692193 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -126.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.852050 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -20.928 Base-Backbone interact. energy: -1.096 local terms energy: -84.844221 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 12.211 (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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -474.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994426 (E_RNA) where: Base-Base interactions energy: -336.126 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.002 local terms energy: -157.867071 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 19.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -461.376638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138437 (E_RNA) where: Base-Base interactions energy: -324.182 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.025 local terms energy: -154.931543 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 17.762 (S_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: 308 Temperature: 1.000000 Total energy: -454.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.380110 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.676 local terms energy: -152.445329 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 14.689 (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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -428.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.756254 (E_RNA) where: Base-Base interactions energy: -300.788 where: short stacking energy: -127.717 Base-Backbone interact. energy: 0.430 local terms energy: -140.398888 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -349.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.072019 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.239 local terms energy: -124.426375 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 9.206 (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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -413.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.578932 (E_RNA) where: Base-Base interactions energy: -295.166 where: short stacking energy: -124.151 Base-Backbone interact. energy: -1.517 local terms energy: -132.895964 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 16.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -257.226669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.038190 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.123 local terms energy: -94.857759 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -236.427840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.427840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.809221 (E_RNA) where: Base-Base interactions energy: -146.024 where: short stacking energy: -69.414 Base-Backbone interact. energy: -1.026 local terms energy: -101.758683 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -248.520498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.520498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.332882 (E_RNA) where: Base-Base interactions energy: -155.256 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.391 local terms energy: -102.686528 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -130.336151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.336151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.359090 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -39.558 Base-Backbone interact. energy: 3.794 local terms energy: -82.807823 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -476.676047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.676047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.694716 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.537 local terms energy: -159.142809 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -443.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.446934 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.240 local terms energy: -137.672269 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 14.938 (S_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: 309 Temperature: 1.000000 Total energy: -435.524715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.524715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.820512 (E_RNA) where: Base-Base interactions energy: -309.051 where: short stacking energy: -140.826 Base-Backbone interact. energy: -1.699 local terms energy: -142.070670 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 17.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -423.630365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.630365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.886377 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.099 local terms energy: -135.084709 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -376.733898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.733898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.804686 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.885 local terms energy: -135.253471 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 16.071 (S_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: 309 Temperature: 1.150000 Total energy: -417.005420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.005420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.012765 (E_RNA) where: Base-Base interactions energy: -291.680 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.031 local terms energy: -141.301971 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -268.853853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.433856 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.817 local terms energy: -101.086388 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 9.580 (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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -275.270892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.969959 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -91.892 Base-Backbone interact. energy: -0.922 local terms energy: -99.620206 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -210.456511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.456511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.639480 (E_RNA) where: Base-Base interactions energy: -125.582 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.348 local terms energy: -94.709493 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -139.473904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.473904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.775022 (E_RNA) where: Base-Base interactions energy: -76.962 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.873 local terms energy: -73.940276 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 12.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -475.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.913984 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.924 local terms energy: -152.075721 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -436.887130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.887130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.996875 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.014 local terms energy: -144.270809 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 12.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -446.321309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.321309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.119438 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.068 local terms energy: -147.266835 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 15.798 (S_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: 310 Temperature: 1.050000 Total energy: -451.038333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272052 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.007 local terms energy: -153.171082 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 20.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -418.110723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.376006 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -124.183 Base-Backbone interact. energy: -1.350 local terms energy: -125.563296 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -325.543249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065581 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.547 local terms energy: -110.834705 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 17.522 (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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -290.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.244565 (E_RNA) where: Base-Base interactions energy: -181.026 where: short stacking energy: -74.462 Base-Backbone interact. energy: -0.312 local terms energy: -115.906930 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 6.614 (S_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: 310 Temperature: 1.250000 Total energy: -259.122918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.986822 (E_RNA) where: Base-Base interactions energy: -170.455 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.463 local terms energy: -106.069026 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 17.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -212.789624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.789624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.830872 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -64.769 Base-Backbone interact. energy: 1.121 local terms energy: -93.971447 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -130.321880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409299 (E_RNA) where: Base-Base interactions energy: -59.546 where: short stacking energy: -39.271 Base-Backbone interact. energy: -1.382 local terms energy: -81.481088 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -482.656404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898842 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.175 local terms energy: -156.133373 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 18.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -444.743039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.743039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.404029 (E_RNA) where: Base-Base interactions energy: -306.173 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.002 local terms energy: -152.229056 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 13.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -442.850294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.247676 (E_RNA) where: Base-Base interactions energy: -315.142 where: short stacking energy: -132.429 Base-Backbone interact. energy: 3.207 local terms energy: -145.312774 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 14.397 (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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -440.951732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.827552 (E_RNA) where: Base-Base interactions energy: -309.769 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.074 local terms energy: -145.150279 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 13.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -437.015496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.015496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103710 (E_RNA) where: Base-Base interactions energy: -314.500 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.331 local terms energy: -140.272534 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 18.088 (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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -335.686926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.686926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.548813 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.199 local terms energy: -119.675052 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 14.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -279.430903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.430903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.450902 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.546 local terms energy: -117.419579 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -258.003754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912704 (E_RNA) where: Base-Base interactions energy: -165.752 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.043 local terms energy: -106.117724 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 13.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -215.159026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089466 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -50.001 Base-Backbone interact. energy: 1.531 local terms energy: -88.131238 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 11.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -152.950414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.950414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.115330 (E_RNA) where: Base-Base interactions energy: -72.231 where: short stacking energy: -45.862 Base-Backbone interact. energy: -1.116 local terms energy: -84.768138 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -7.650 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -483.934380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.876949 (E_RNA) where: Base-Base interactions energy: -347.152 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.105 local terms energy: -153.852955 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 16.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -450.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066931 (E_RNA) where: Base-Base interactions energy: -320.221 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.086 local terms energy: -147.760393 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 17.942 (S_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: 312 Temperature: 1.000000 Total energy: -447.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049601 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.331 local terms energy: -143.576172 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -42.600 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -417.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.950167 (E_RNA) where: Base-Base interactions energy: -290.049 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.050 local terms energy: -141.851561 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -433.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.116419 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.006 local terms energy: -143.298188 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 18.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -335.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.476415 (E_RNA) where: Base-Base interactions energy: -236.638 where: short stacking energy: -99.668 Base-Backbone interact. energy: 0.467 local terms energy: -111.305027 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 11.513 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -293.774141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.774141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.893910 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -78.153 Base-Backbone interact. energy: 0.369 local terms energy: -104.464645 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -12.772 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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -253.894545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.894545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.932779 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.287 local terms energy: -109.609873 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -200.924158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.924158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144017 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -57.481 Base-Backbone interact. energy: -0.204 local terms energy: -87.233544 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 16.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -195.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705941 (E_RNA) where: Base-Base interactions energy: -103.365 where: short stacking energy: -58.930 Base-Backbone interact. energy: -3.301 local terms energy: -92.039991 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -480.405504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.405504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.331011 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.162 local terms energy: -151.787177 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 16.926 (S_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: 313 Temperature: 0.950000 Total energy: -456.506958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627861 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.003 local terms energy: -151.724495 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 16.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -447.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024073 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.083 local terms energy: -143.505374 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -445.078533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.070852 (E_RNA) where: Base-Base interactions energy: -319.101 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.478 local terms energy: -140.491508 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 14.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -404.585553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.585553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.197935 (E_RNA) where: Base-Base interactions energy: -280.243 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.284 local terms energy: -138.670944 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -340.123954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.123954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576479 (E_RNA) where: Base-Base interactions energy: -241.720 where: short stacking energy: -92.422 Base-Backbone interact. energy: -2.330 local terms energy: -117.525755 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 21.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -261.540635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.540635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.899481 (E_RNA) where: Base-Base interactions energy: -159.533 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.487 local terms energy: -108.879607 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 7.359 (S_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: 313 Temperature: 1.250000 Total energy: -255.116507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.116507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.852981 (E_RNA) where: Base-Base interactions energy: -160.645 where: short stacking energy: -79.459 Base-Backbone interact. energy: 3.318 local terms energy: -109.526064 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -257.970133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.970133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.129621 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -72.809 Base-Backbone interact. energy: 0.049 local terms energy: -109.444934 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -170.473377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.473377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.434798 (E_RNA) where: Base-Base interactions energy: -90.257 where: short stacking energy: -54.512 Base-Backbone interact. energy: 3.269 local terms energy: -93.269048 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -484.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604345 (E_RNA) where: Base-Base interactions energy: -338.578 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.133 local terms energy: -163.893120 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -449.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306898 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.001 local terms energy: -150.806207 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 17.091 (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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -467.185254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.185254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759666 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.016 local terms energy: -163.887748 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 14.574 (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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -435.799768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.910103 (E_RNA) where: Base-Base interactions energy: -308.381 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.038 local terms energy: -142.491006 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -415.471447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.471447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.929450 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.110 local terms energy: -132.593377 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -334.865595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.414007 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.172 local terms energy: -122.145725 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 14.548 (S_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: 314 Temperature: 1.200000 Total energy: -276.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.615769 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.683 local terms energy: -109.845188 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -247.180727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.180727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.217595 (E_RNA) where: Base-Base interactions energy: -169.501 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.624 local terms energy: -84.093428 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -224.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.403162 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.503 local terms energy: -103.501820 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -142.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.000406 (E_RNA) where: Base-Base interactions energy: -72.135 where: short stacking energy: -45.395 Base-Backbone interact. energy: -1.603 local terms energy: -74.262278 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -477.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475794 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.037 local terms energy: -149.696268 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 17.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -467.157922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909496 (E_RNA) where: Base-Base interactions energy: -334.313 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.002 local terms energy: -148.594044 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 15.752 (S_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: 315 Temperature: 1.000000 Total energy: -445.329944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978522 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -137.016 Base-Backbone interact. energy: 0.852 local terms energy: -135.817187 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -418.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.710119 (E_RNA) where: Base-Base interactions energy: -295.475 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.421 local terms energy: -132.813353 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 10.574 (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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -414.029622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.029622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.661611 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.127 local terms energy: -120.891172 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -351.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.803319 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.620 local terms energy: -132.289193 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 17.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -303.078439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.078439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694313 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.088 local terms energy: -118.820427 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -234.426801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.426801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.498650 (E_RNA) where: Base-Base interactions energy: -157.297 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.036 local terms energy: -93.165903 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -237.379733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.335973 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -80.308 Base-Backbone interact. energy: 0.969 local terms energy: -100.691313 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -158.841185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.841185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869647 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -48.997 Base-Backbone interact. energy: -1.307 local terms energy: -93.264655 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 10.028 (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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -475.820688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262208 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.056 local terms energy: -158.193375 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 19.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -472.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.769999 (E_RNA) where: Base-Base interactions energy: -342.518 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.071 local terms energy: -150.181187 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 20.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -435.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.936311 (E_RNA) where: Base-Base interactions energy: -304.355 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.008 local terms energy: -146.572448 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 15.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -418.432372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.432372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.584294 (E_RNA) where: Base-Base interactions energy: -290.860 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.362 local terms energy: -139.630467 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 12.152 (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: 316 Temperature: 1.100000 Total energy: -413.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.357383 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -120.414 Base-Backbone interact. energy: 1.471 local terms energy: -133.262591 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 13.725 (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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -353.252605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.905939 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.987 local terms energy: -128.277716 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -241.555827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.555827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.275816 (E_RNA) where: Base-Base interactions energy: -133.719 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.199 local terms energy: -113.357498 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -248.458344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.458344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.880916 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.719 local terms energy: -102.339534 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -214.478536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.808793 (E_RNA) where: Base-Base interactions energy: -133.386 where: short stacking energy: -48.455 Base-Backbone interact. energy: -2.729 local terms energy: -88.694095 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 10.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -129.717140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.378568 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.484 local terms energy: -91.325891 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -475.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337813 (E_RNA) where: Base-Base interactions energy: -342.782 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.088 local terms energy: -150.467938 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 18.324 (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: 317 Temperature: 0.950000 Total energy: -474.699898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.981851 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.011 local terms energy: -157.395082 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 18.282 (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: 317 Temperature: 1.000000 Total energy: -443.846125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.846125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419434 (E_RNA) where: Base-Base interactions energy: -320.978 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.334 local terms energy: -132.848927 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 9.573 (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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -443.686465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280374 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.005 local terms energy: -142.743488 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 13.594 (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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -423.595727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.595727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.261583 (E_RNA) where: Base-Base interactions energy: -301.627 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.006 local terms energy: -138.628216 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -368.966165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517327 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -109.556 Base-Backbone interact. energy: -1.151 local terms energy: -122.273312 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -287.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.594489 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -76.058 Base-Backbone interact. energy: -1.197 local terms energy: -108.829821 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 10.692 (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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -252.421061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.421061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.140450 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -66.854 Base-Backbone interact. energy: -1.100 local terms energy: -99.926490 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 17.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -182.033940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.033940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.945887 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.328 local terms energy: -97.925948 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -9.593 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -115.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.313484 (E_RNA) where: Base-Base interactions energy: -53.487 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.862 local terms energy: -67.964831 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 4.110 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -472.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.287026 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.170 local terms energy: -161.615954 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 17.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -465.166870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.166870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784724 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.016 local terms energy: -151.126086 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 19.618 (S_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: 318 Temperature: 1.000000 Total energy: -444.172234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.172234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932032 (E_RNA) where: Base-Base interactions energy: -306.590 where: short stacking energy: -127.830 Base-Backbone interact. energy: 1.108 local terms energy: -149.140532 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -447.787646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747674 (E_RNA) where: Base-Base interactions energy: -309.354 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.618 local terms energy: -149.775897 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -407.376500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241049 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.934 local terms energy: -129.014039 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 13.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -358.729887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.197060 (E_RNA) where: Base-Base interactions energy: -249.541 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.957 local terms energy: -123.699882 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -275.438844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.116402 (E_RNA) where: Base-Base interactions energy: -183.493 where: short stacking energy: -77.489 Base-Backbone interact. energy: 0.088 local terms energy: -102.711318 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 10.678 (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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -229.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804753 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -71.758 Base-Backbone interact. energy: 0.192 local terms energy: -104.086249 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -244.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.899212 (E_RNA) where: Base-Base interactions energy: -160.788 where: short stacking energy: -66.545 Base-Backbone interact. energy: -1.083 local terms energy: -88.028013 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -121.441270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.441270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.342304 (E_RNA) where: Base-Base interactions energy: -40.310 where: short stacking energy: -29.196 Base-Backbone interact. energy: -1.572 local terms energy: -93.460019 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 13.901 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -474.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.597803 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.024 local terms energy: -150.385188 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 19.719 (S_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: 319 Temperature: 0.950000 Total energy: -444.968609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.968609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.847987 (E_RNA) where: Base-Base interactions energy: -313.278 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.473 local terms energy: -142.096143 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -458.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098927 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.004 local terms energy: -146.908883 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 18.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -433.257228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.257228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.260017 (E_RNA) where: Base-Base interactions energy: -304.303 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.018 local terms energy: -143.939164 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -420.504780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.504780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.586479 (E_RNA) where: Base-Base interactions energy: -294.876 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.038 local terms energy: -140.672937 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -260.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.424729 (E_RNA) where: Base-Base interactions energy: -163.154 where: short stacking energy: -79.802 Base-Backbone interact. energy: -0.498 local terms energy: -106.771998 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -327.936447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.958304 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.082 local terms energy: -109.071642 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -272.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367591 (E_RNA) where: Base-Base interactions energy: -177.731 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.762 local terms energy: -104.874655 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -215.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.621607 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -62.091 Base-Backbone interact. energy: 1.529 local terms energy: -90.864324 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -115.739272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.287485 (E_RNA) where: Base-Base interactions energy: -48.491 where: short stacking energy: -35.011 Base-Backbone interact. energy: 1.715 local terms energy: -86.511126 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 17.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -481.076036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094445 (E_RNA) where: Base-Base interactions energy: -342.503 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.051 local terms energy: -155.540584 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 17.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -459.048960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908190 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -139.466 Base-Backbone interact. energy: -1.116 local terms energy: -155.979225 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -459.363449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801145 (E_RNA) where: Base-Base interactions energy: -323.600 where: short stacking energy: -138.465 Base-Backbone interact. energy: -1.027 local terms energy: -152.173875 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 17.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -430.121803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.121803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279963 (E_RNA) where: Base-Base interactions energy: -308.880 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.444 local terms energy: -132.670879 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -423.412088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.412088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799594 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.021 local terms energy: -131.337909 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 14.388 (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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -272.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105801 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.049 local terms energy: -98.210363 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 11.855 (S_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: 320 Temperature: 1.200000 Total energy: -344.427097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.561872 (E_RNA) where: Base-Base interactions energy: -227.101 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.735 local terms energy: -127.725502 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 11.135 (S_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: 320 Temperature: 1.250000 Total energy: -311.784567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.784567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021147 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -102.598 Base-Backbone interact. energy: 0.602 local terms energy: -110.565656 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -188.943870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.943870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.745359 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.002 local terms energy: -91.643298 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -199.662725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740815 (E_RNA) where: Base-Base interactions energy: -113.227 where: short stacking energy: -55.481 Base-Backbone interact. energy: -1.549 local terms energy: -92.964229 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -478.692711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628078 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -152.603 Base-Backbone interact. energy: 0.041 local terms energy: -152.507642 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 20.935 (S_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: 321 Temperature: 0.950000 Total energy: -453.006917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.006917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752957 (E_RNA) where: Base-Base interactions energy: -314.807 where: short stacking energy: -134.038 Base-Backbone interact. energy: 0.246 local terms energy: -150.562417 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -470.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.999249 (E_RNA) where: Base-Base interactions energy: -332.524 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.146 local terms energy: -157.329842 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 19.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -427.685043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.685043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780543 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.060 local terms energy: -138.371116 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -432.375766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.375766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857035 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.206 local terms energy: -146.121188 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 15.481 (S_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: 321 Temperature: 1.150000 Total energy: -334.074621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.074621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292446 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.550 local terms energy: -115.429281 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 20.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -254.414809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.414809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.639773 (E_RNA) where: Base-Base interactions energy: -150.098 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.887 local terms energy: -111.654023 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 8.225 (S_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: 321 Temperature: 1.250000 Total energy: -304.428622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.428622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136396 (E_RNA) where: Base-Base interactions energy: -188.882 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.971 local terms energy: -129.283131 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -189.683028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.186340 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -56.297 Base-Backbone interact. energy: -1.342 local terms energy: -88.997743 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -186.407730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.407730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871219 (E_RNA) where: Base-Base interactions energy: -104.808 where: short stacking energy: -47.390 Base-Backbone interact. energy: 1.653 local terms energy: -92.716489 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -460.093632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.093632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.207319 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.108 local terms energy: -145.050251 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -468.721493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.991722 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.009 local terms energy: -149.286511 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -473.736169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.736169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001344 (E_RNA) where: Base-Base interactions energy: -335.793 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.029 local terms energy: -158.179164 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 20.265 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -418.030897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.030897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.663818 (E_RNA) where: Base-Base interactions energy: -291.898 where: short stacking energy: -128.549 Base-Backbone interact. energy: 0.373 local terms energy: -140.138884 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -423.998828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.633753 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -120.109 Base-Backbone interact. energy: 0.271 local terms energy: -143.370160 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 12.635 (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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -355.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394885 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.906 local terms energy: -106.993681 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 14.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -270.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.873008 (E_RNA) where: Base-Base interactions energy: -164.368 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.280 local terms energy: -116.225782 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 9.960 (S_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: 322 Temperature: 1.250000 Total energy: -242.840773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.840773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.995800 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -52.772 Base-Backbone interact. energy: 2.344 local terms energy: -104.861455 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -177.000448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.099636 (E_RNA) where: Base-Base interactions energy: -107.716 where: short stacking energy: -48.530 Base-Backbone interact. energy: -2.654 local terms energy: -82.729436 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -218.718008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408600 (E_RNA) where: Base-Base interactions energy: -138.603 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.968 local terms energy: -86.837401 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 7.691 (S_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: 323 Temperature: 0.900000 Total energy: -459.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.305677 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.044 local terms energy: -141.607754 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -470.429090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367096 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.599 local terms energy: -157.455056 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 19.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -449.838539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.838539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.867832 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.302 local terms energy: -146.071715 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -426.165070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.165070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.791002 (E_RNA) where: Base-Base interactions energy: -306.116 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.199 local terms energy: -131.771144 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -395.119479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.119479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.355426 (E_RNA) where: Base-Base interactions energy: -270.207 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.721 local terms energy: -137.427523 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -341.339025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.339025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103955 (E_RNA) where: Base-Base interactions energy: -232.960 where: short stacking energy: -104.798 Base-Backbone interact. energy: 0.536 local terms energy: -122.679877 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 13.765 (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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -244.155714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.155714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161640 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -70.326 Base-Backbone interact. energy: -1.823 local terms energy: -109.863876 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -221.585204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.585204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.927677 (E_RNA) where: Base-Base interactions energy: -134.959 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.960 local terms energy: -98.008727 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -177.720996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.720996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.765900 (E_RNA) where: Base-Base interactions energy: -106.658 where: short stacking energy: -49.304 Base-Backbone interact. energy: -1.149 local terms energy: -81.958567 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -241.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750549 (E_RNA) where: Base-Base interactions energy: -163.051 where: short stacking energy: -78.292 Base-Backbone interact. energy: 0.401 local terms energy: -99.100790 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 20.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -472.621542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.621542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229564 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.448 local terms energy: -159.001280 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 19.608 (S_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: 324 Temperature: 0.950000 Total energy: -442.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.168163 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.016 local terms energy: -142.057009 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 13.486 (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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -437.940686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.313205 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.832 local terms energy: -132.567631 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -452.331860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.331860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.968246 (E_RNA) where: Base-Base interactions energy: -312.006 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.003 local terms energy: -152.958629 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 12.636 (S_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: 324 Temperature: 1.100000 Total energy: -408.748188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.748188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.275429 (E_RNA) where: Base-Base interactions energy: -289.357 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.001 local terms energy: -134.024221 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 14.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -375.873207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488994 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.416 local terms energy: -126.847997 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 15.616 (S_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: 324 Temperature: 1.200000 Total energy: -260.603252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.603252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.907068 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.472 local terms energy: -109.890120 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -244.851687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.851687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.984748 (E_RNA) where: Base-Base interactions energy: -154.510 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.625 local terms energy: -103.849545 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -243.441544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.441544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.910457 (E_RNA) where: Base-Base interactions energy: -155.909 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.465 local terms energy: -95.536146 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -180.815675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.815675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.026723 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -55.028 Base-Backbone interact. energy: -2.086 local terms energy: -90.764283 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -484.691459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.691459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647055 (E_RNA) where: Base-Base interactions energy: -344.373 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.447 local terms energy: -157.827830 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 17.956 (S_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: 325 Temperature: 0.950000 Total energy: -454.051933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361369 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -130.468 Base-Backbone interact. energy: -1.144 local terms energy: -142.725234 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 15.309 (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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -440.212933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.212933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.338393 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.371 local terms energy: -142.928854 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 19.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -456.270460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.017082 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.005 local terms energy: -137.897217 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -427.108435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.108435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002244 (E_RNA) where: Base-Base interactions energy: -301.831 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.583 local terms energy: -135.588740 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 11.894 (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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -379.097102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451205 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -115.207 Base-Backbone interact. energy: -1.054 local terms energy: -130.830293 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -254.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.091502 (E_RNA) where: Base-Base interactions energy: -156.643 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.357 local terms energy: -103.091483 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -242.721289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.721289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.965089 (E_RNA) where: Base-Base interactions energy: -156.640 where: short stacking energy: -83.359 Base-Backbone interact. energy: 1.100 local terms energy: -95.424917 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -223.449082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.449082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005779 (E_RNA) where: Base-Base interactions energy: -133.620 where: short stacking energy: -67.644 Base-Backbone interact. energy: 1.485 local terms energy: -105.870713 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 14.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -202.189171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.189171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864924 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -64.753 Base-Backbone interact. energy: -2.420 local terms energy: -87.053937 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 9.676 (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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -471.660423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.660423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162187 (E_RNA) where: Base-Base interactions energy: -332.075 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.167 local terms energy: -151.919877 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 12.502 (S_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: 326 Temperature: 0.950000 Total energy: -468.584130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.584130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.550577 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.061 local terms energy: -154.952156 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -449.550549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.773417 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.019 local terms energy: -141.125671 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 17.223 (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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -437.134292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883660 (E_RNA) where: Base-Base interactions energy: -306.314 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.082 local terms energy: -151.487439 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 20.749 (S_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: 326 Temperature: 1.100000 Total energy: -424.074203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.074203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.070665 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.340 local terms energy: -136.146497 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 14.996 (S_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: 326 Temperature: 1.150000 Total energy: -367.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.721660 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.002 local terms energy: -142.549810 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 15.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -231.569896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.399402 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.824 local terms energy: -94.409265 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 13.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -222.042118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.042118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.612929 (E_RNA) where: Base-Base interactions energy: -132.505 where: short stacking energy: -55.608 Base-Backbone interact. energy: 0.701 local terms energy: -93.809713 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -193.937605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.937605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.346076 (E_RNA) where: Base-Base interactions energy: -128.041 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.959 local terms energy: -75.345563 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -206.918494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.139452 (E_RNA) where: Base-Base interactions energy: -127.353 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.359 local terms energy: -91.426885 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -471.012181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.012181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.068768 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.104 local terms energy: -144.419374 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 11.057 (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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -469.094756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.989559 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -133.762 Base-Backbone interact. energy: 0.004 local terms energy: -159.502456 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 18.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -448.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.380856 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.008 local terms energy: -131.919755 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 19.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -448.955902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.399041 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.001 local terms energy: -148.252566 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 17.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -430.581413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.912053 (E_RNA) where: Base-Base interactions energy: -311.808 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.326 local terms energy: -137.778086 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 19.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -358.102174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.102174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.427625 (E_RNA) where: Base-Base interactions energy: -246.733 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.280 local terms energy: -126.413907 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -277.519546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156492 (E_RNA) where: Base-Base interactions energy: -202.207 where: short stacking energy: -86.161 Base-Backbone interact. energy: 0.804 local terms energy: -92.753356 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 16.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -225.590785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.590785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136903 (E_RNA) where: Base-Base interactions energy: -133.904 where: short stacking energy: -54.045 Base-Backbone interact. energy: -0.425 local terms energy: -102.806994 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 11.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -212.589166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.589166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.667160 (E_RNA) where: Base-Base interactions energy: -122.590 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.881 local terms energy: -92.196202 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -187.723986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.723986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.835681 (E_RNA) where: Base-Base interactions energy: -115.902 where: short stacking energy: -51.034 Base-Backbone interact. energy: -1.462 local terms energy: -79.471808 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -478.710690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536187 (E_RNA) where: Base-Base interactions energy: -338.544 where: short stacking energy: -134.651 Base-Backbone interact. energy: 0.426 local terms energy: -154.418799 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -461.543848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.543848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.794524 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.007 local terms energy: -153.494737 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 15.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -456.424441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.424441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246943 (E_RNA) where: Base-Base interactions energy: -323.654 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.313 local terms energy: -152.279505 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 19.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -444.661819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.661819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.559496 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.380 local terms energy: -149.427669 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 13.898 (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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -424.153466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.153466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.483643 (E_RNA) where: Base-Base interactions energy: -306.821 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.298 local terms energy: -135.364400 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 18.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -341.399504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.399504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766685 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.364 local terms energy: -103.650768 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -279.285110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.285110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.364310 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.699 local terms energy: -104.376653 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 6.079 (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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -243.827388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.827388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.862641 (E_RNA) where: Base-Base interactions energy: -135.616 where: short stacking energy: -69.848 Base-Backbone interact. energy: -0.297 local terms energy: -111.949603 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -183.766073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.766073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.648752 (E_RNA) where: Base-Base interactions energy: -115.041 where: short stacking energy: -51.286 Base-Backbone interact. energy: 1.958 local terms energy: -85.566286 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 14.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -227.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257999 (E_RNA) where: Base-Base interactions energy: -138.019 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.417 local terms energy: -94.821917 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -478.222775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.222775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.839588 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.170 local terms energy: -157.244616 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 14.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -454.972964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.972964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210510 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.480 local terms energy: -146.659433 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -460.124688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.124688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371156 (E_RNA) where: Base-Base interactions energy: -321.616 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.661 local terms energy: -152.094313 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 14.246 (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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -462.942160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483058 (E_RNA) where: Base-Base interactions energy: -318.237 where: short stacking energy: -132.044 Base-Backbone interact. energy: 1.444 local terms energy: -160.637917 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -420.369647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.512441 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.083 local terms energy: -133.446917 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 16.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -368.778451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.692401 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -99.265 Base-Backbone interact. energy: -1.015 local terms energy: -127.695633 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 13.914 (S_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: 329 Temperature: 1.200000 Total energy: -249.601363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.601363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.328556 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -69.797 Base-Backbone interact. energy: 0.150 local terms energy: -108.718063 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 12.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -242.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.123117 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.384 local terms energy: -110.824362 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -185.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.679660 (E_RNA) where: Base-Base interactions energy: -113.561 where: short stacking energy: -48.514 Base-Backbone interact. energy: -1.904 local terms energy: -84.214619 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -205.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584223 (E_RNA) where: Base-Base interactions energy: -125.105 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.818 local terms energy: -93.660620 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 13.954 (S_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: 330 Temperature: 0.900000 Total energy: -460.574204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.574204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091211 (E_RNA) where: Base-Base interactions energy: -320.171 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.318 local terms energy: -151.602813 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -464.577075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.054660 (E_RNA) where: Base-Base interactions energy: -318.351 where: short stacking energy: -132.184 Base-Backbone interact. energy: -0.163 local terms energy: -159.541005 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -464.719475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.251848 (E_RNA) where: Base-Base interactions energy: -334.527 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.363 local terms energy: -146.361442 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -446.506104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.506104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216436 (E_RNA) where: Base-Base interactions energy: -321.970 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.046 local terms energy: -142.510625 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 17.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -424.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.049739 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.014 local terms energy: -137.563146 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 12.777 (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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -347.633764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.633764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.784315 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.414 local terms energy: -123.875324 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -251.476270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.476270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.947607 (E_RNA) where: Base-Base interactions energy: -153.538 where: short stacking energy: -72.778 Base-Backbone interact. energy: 0.160 local terms energy: -109.569272 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 11.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -253.334670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.334670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.646335 (E_RNA) where: Base-Base interactions energy: -154.911 where: short stacking energy: -61.710 Base-Backbone interact. energy: 2.142 local terms energy: -111.877711 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -241.086594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.086594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.154379 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -72.944 Base-Backbone interact. energy: 4.872 local terms energy: -91.882085 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -227.364361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.364361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906177 (E_RNA) where: Base-Base interactions energy: -146.715 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.188 local terms energy: -93.003059 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 12.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -467.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008180 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.368 local terms energy: -158.268727 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -466.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.476759 (E_RNA) where: Base-Base interactions energy: -335.723 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.137 local terms energy: -143.616729 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 13.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -454.533903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.533903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286714 (E_RNA) where: Base-Base interactions energy: -321.090 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.222 local terms energy: -150.974786 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 17.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -442.574553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.574553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720640 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.903 local terms energy: -136.921246 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 17.146 (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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -459.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.978689 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.198 local terms energy: -141.808512 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 19.216 (S_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: 331 Temperature: 1.150000 Total energy: -347.292282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.292282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.300807 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.332 local terms energy: -123.401046 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 17.009 (S_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: 331 Temperature: 1.200000 Total energy: -256.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.567925 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.994 local terms energy: -104.269063 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -10.751 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -253.967296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.754586 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.252 local terms energy: -103.389091 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -285.943575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.943575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628449 (E_RNA) where: Base-Base interactions energy: -183.753 where: short stacking energy: -70.423 Base-Backbone interact. energy: -1.440 local terms energy: -112.435823 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -229.449143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013067 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -65.116 Base-Backbone interact. energy: -1.396 local terms energy: -94.152978 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -483.787140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788592 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.002 local terms energy: -162.028043 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 19.001 (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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -454.974723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.974723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598848 (E_RNA) where: Base-Base interactions energy: -310.305 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.243 local terms energy: -158.050300 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -426.148515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.466179 (E_RNA) where: Base-Base interactions energy: -299.042 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.586 local terms energy: -138.837749 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -459.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.649215 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.281 local terms energy: -149.885333 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 16.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -451.594275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479921 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -139.070 Base-Backbone interact. energy: 0.724 local terms energy: -141.919304 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 16.886 (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: 332 Temperature: 1.150000 Total energy: -350.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.637281 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -96.851 Base-Backbone interact. energy: -1.412 local terms energy: -122.649762 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 17.454 (S_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: 332 Temperature: 1.200000 Total energy: -272.451762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.451762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.490369 (E_RNA) where: Base-Base interactions energy: -164.080 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.248 local terms energy: -114.161898 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 6.039 (S_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: 332 Temperature: 1.250000 Total energy: -284.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.909226 (E_RNA) where: Base-Base interactions energy: -175.104 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.273 local terms energy: -114.531548 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -257.968451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.968451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.928606 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -67.450 Base-Backbone interact. energy: 0.336 local terms energy: -94.776617 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -220.950482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.950482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.546248 (E_RNA) where: Base-Base interactions energy: -134.365 where: short stacking energy: -63.554 Base-Backbone interact. energy: -1.060 local terms energy: -101.120624 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 15.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -476.248532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.248532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644182 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -149.061 Base-Backbone interact. energy: 0.010 local terms energy: -153.098816 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 18.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -439.087632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.087632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.129162 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.198 local terms energy: -145.200425 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -449.228721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.228721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828636 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.071 local terms energy: -154.033492 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 14.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -441.105139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.105139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601821 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.102 local terms energy: -140.032111 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 19.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -425.319458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.319458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.530405 (E_RNA) where: Base-Base interactions energy: -315.484 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.330 local terms energy: -126.716346 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 17.211 (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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -338.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.094499 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.979 local terms energy: -106.550629 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 16.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -239.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.893315 (E_RNA) where: Base-Base interactions energy: -137.896 where: short stacking energy: -79.979 Base-Backbone interact. energy: 0.648 local terms energy: -109.645633 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 7.222 (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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -292.067077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.257746 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.320 local terms energy: -99.372447 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -251.120380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.120380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.765456 (E_RNA) where: Base-Base interactions energy: -157.373 where: short stacking energy: -66.962 Base-Backbone interact. energy: 0.944 local terms energy: -103.336823 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -206.780975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.780975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.681396 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.884 local terms energy: -83.010632 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -465.823639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.823639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.865711 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.428 local terms energy: -146.314159 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 16.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -462.318942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.141106 (E_RNA) where: Base-Base interactions energy: -322.046 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.131 local terms energy: -155.964310 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 15.822 (S_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: 334 Temperature: 1.000000 Total energy: -450.199068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.754154 (E_RNA) where: Base-Base interactions energy: -317.941 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.185 local terms energy: -150.628564 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 18.555 (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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -438.681906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827556 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.625 local terms energy: -144.402705 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 18.146 (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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -431.226262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.226262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391549 (E_RNA) where: Base-Base interactions energy: -303.162 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.006 local terms energy: -142.223366 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 14.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -352.916739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820422 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -97.236 Base-Backbone interact. energy: -0.626 local terms energy: -117.831983 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 16.904 (S_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: 334 Temperature: 1.200000 Total energy: -320.991997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733438 (E_RNA) where: Base-Base interactions energy: -208.336 where: short stacking energy: -103.897 Base-Backbone interact. energy: -1.005 local terms energy: -125.392318 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -218.218864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.218864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224994 (E_RNA) where: Base-Base interactions energy: -129.344 where: short stacking energy: -77.342 Base-Backbone interact. energy: -1.768 local terms energy: -97.112294 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -217.558370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.857894 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -63.981 Base-Backbone interact. energy: -0.204 local terms energy: -68.235221 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -227.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994826 (E_RNA) where: Base-Base interactions energy: -141.955 where: short stacking energy: -56.012 Base-Backbone interact. energy: -0.548 local terms energy: -94.491706 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 9.808 (S_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: 335 Temperature: 0.900000 Total energy: -465.153505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.153505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144267 (E_RNA) where: Base-Base interactions energy: -330.886 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.944 local terms energy: -151.938493 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 17.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -467.096564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106402 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.493 local terms energy: -150.652665 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -457.197477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.197477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692895 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.002 local terms energy: -149.598122 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 18.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -421.952902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.952902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.830952 (E_RNA) where: Base-Base interactions energy: -305.069 where: short stacking energy: -134.291 Base-Backbone interact. energy: 2.764 local terms energy: -137.526129 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 17.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -427.519258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.519258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.915809 (E_RNA) where: Base-Base interactions energy: -305.950 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.571 local terms energy: -138.394651 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 17.397 (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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -323.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.776995 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.566 local terms energy: -124.198625 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 14.481 (S_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: 335 Temperature: 1.200000 Total energy: -297.506601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773393 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.120 local terms energy: -114.170195 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 12.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -227.054775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.054775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173950 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.151 local terms energy: -104.866140 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 18.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -175.773017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.773017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.496949 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -39.517 Base-Backbone interact. energy: -1.639 local terms energy: -91.177876 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.738492 (E_RNA) where: Base-Base interactions energy: -138.959 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.314 local terms energy: -89.464918 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 17.034 (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: 336 Temperature: 0.900000 Total energy: -478.956253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073392 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.113 local terms energy: -155.327892 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 20.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -461.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.862243 (E_RNA) where: Base-Base interactions energy: -334.377 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.123 local terms energy: -146.361318 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 19.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -455.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.853352 (E_RNA) where: Base-Base interactions energy: -324.083 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.005 local terms energy: -148.766115 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 17.065 (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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -418.026294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.026294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.430921 (E_RNA) where: Base-Base interactions energy: -305.404 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.187 local terms energy: -131.840616 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 19.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -425.973065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.164065 (E_RNA) where: Base-Base interactions energy: -297.027 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.020 local terms energy: -144.116885 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -330.307404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.307404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166079 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.399 local terms energy: -114.828748 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -290.952116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.952116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.958902 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -74.743 Base-Backbone interact. energy: 1.733 local terms energy: -105.506391 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -209.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.812262 (E_RNA) where: Base-Base interactions energy: -130.943 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.316 local terms energy: -95.553266 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 17.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -254.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488890 (E_RNA) where: Base-Base interactions energy: -157.375 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.519 local terms energy: -106.595138 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -158.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.517835 (E_RNA) where: Base-Base interactions energy: -83.213 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.306 local terms energy: -90.998733 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 15.997 (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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -462.296877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831838 (E_RNA) where: Base-Base interactions energy: -324.787 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.597 local terms energy: -155.447381 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 18.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -470.758432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.758432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939090 (E_RNA) where: Base-Base interactions energy: -336.694 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.003 local terms energy: -153.241626 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -444.629808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.629808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978533 (E_RNA) where: Base-Base interactions energy: -314.556 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.629 local terms energy: -147.793036 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 18.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -429.823126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.823126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520386 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.293 local terms energy: -142.461153 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -421.451167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.451167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864974 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.322 local terms energy: -130.332230 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 16.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -339.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.197700 (E_RNA) where: Base-Base interactions energy: -235.514 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.313 local terms energy: -118.370706 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 14.544 (S_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: 337 Temperature: 1.200000 Total energy: -290.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.321356 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -93.691 Base-Backbone interact. energy: 0.712 local terms energy: -98.830009 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -246.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.063335 (E_RNA) where: Base-Base interactions energy: -143.565 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.470 local terms energy: -109.028782 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -17.710 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -223.942629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.942629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.733690 (E_RNA) where: Base-Base interactions energy: -143.222 where: short stacking energy: -71.501 Base-Backbone interact. energy: -1.230 local terms energy: -98.281297 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 18.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -159.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.466998 (E_RNA) where: Base-Base interactions energy: -89.390 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.209 local terms energy: -80.868187 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -471.995315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905827 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.396 local terms energy: -147.976954 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 17.911 (S_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: 338 Temperature: 0.950000 Total energy: -459.445349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.445349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.349253 (E_RNA) where: Base-Base interactions energy: -323.363 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.046 local terms energy: -153.940441 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -439.675699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.675699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484853 (E_RNA) where: Base-Base interactions energy: -308.227 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.063 local terms energy: -146.371419 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 14.809 (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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -429.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.880873 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.143 local terms energy: -142.750827 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -420.678710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.678710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.900830 (E_RNA) where: Base-Base interactions energy: -299.848 where: short stacking energy: -119.611 Base-Backbone interact. energy: 0.600 local terms energy: -138.653103 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 17.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -367.107284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.013366 (E_RNA) where: Base-Base interactions energy: -264.420 where: short stacking energy: -102.717 Base-Backbone interact. energy: 2.240 local terms energy: -116.834020 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 11.906 (S_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: 338 Temperature: 1.200000 Total energy: -295.397500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.397500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.478672 (E_RNA) where: Base-Base interactions energy: -185.596 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.238 local terms energy: -123.644914 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 14.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -221.858960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.858960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535422 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.552 local terms energy: -98.428996 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -232.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350827 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.916 local terms energy: -95.928157 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -138.614184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.614184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.215430 (E_RNA) where: Base-Base interactions energy: -82.018 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.708 local terms energy: -70.489977 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -0.185 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -467.430500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.430500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.881421 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.009 local terms energy: -154.104352 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 15.451 (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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -451.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.632877 (E_RNA) where: Base-Base interactions energy: -315.299 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.003 local terms energy: -150.331305 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -459.336509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346777 (E_RNA) where: Base-Base interactions energy: -328.610 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.123 local terms energy: -150.613445 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 20.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -435.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.820108 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.121 local terms energy: -139.464202 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 15.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -419.756330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.756330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.873253 (E_RNA) where: Base-Base interactions energy: -292.879 where: short stacking energy: -120.981 Base-Backbone interact. energy: -0.207 local terms energy: -142.787568 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 16.117 (S_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: 339 Temperature: 1.150000 Total energy: -367.328159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991166 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.549 local terms energy: -134.164383 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -288.579766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.131206 (E_RNA) where: Base-Base interactions energy: -191.078 where: short stacking energy: -82.764 Base-Backbone interact. energy: 0.417 local terms energy: -109.470419 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -258.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.922398 (E_RNA) where: Base-Base interactions energy: -172.336 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.481 local terms energy: -95.105734 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -222.124682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.124682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016562 (E_RNA) where: Base-Base interactions energy: -133.932 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.423 local terms energy: -101.661762 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -136.450105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.030289 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -49.386 Base-Backbone interact. energy: -1.064 local terms energy: -80.682928 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 11.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -470.582176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778976 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.794 local terms energy: -146.497006 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 18.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -449.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.805689 (E_RNA) where: Base-Base interactions energy: -311.823 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.414 local terms energy: -151.568247 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 14.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -442.169033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.245827 (E_RNA) where: Base-Base interactions energy: -315.787 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.630 local terms energy: -137.828648 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -443.710082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720337 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.120 local terms energy: -141.407123 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -419.844775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.844775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.686257 (E_RNA) where: Base-Base interactions energy: -301.563 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.297 local terms energy: -133.198345 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -375.237784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.546987 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -109.143 Base-Backbone interact. energy: -1.040 local terms energy: -125.685717 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 13.309 (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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -270.937345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.937345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.632627 (E_RNA) where: Base-Base interactions energy: -182.899 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.442 local terms energy: -98.292207 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -261.235431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.235431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.035145 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -72.004 Base-Backbone interact. energy: 0.812 local terms energy: -103.954688 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -233.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.708564 (E_RNA) where: Base-Base interactions energy: -141.722 where: short stacking energy: -71.688 Base-Backbone interact. energy: 1.105 local terms energy: -97.091888 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -124.265713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.265713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.607763 (E_RNA) where: Base-Base interactions energy: -60.059 where: short stacking energy: -25.774 Base-Backbone interact. energy: 1.000 local terms energy: -72.548911 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -472.099124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867030 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.736 local terms energy: -153.860288 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 16.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -438.540173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.540173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.908460 (E_RNA) where: Base-Base interactions energy: -302.795 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.465 local terms energy: -149.647809 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 14.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -447.944683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.142900 (E_RNA) where: Base-Base interactions energy: -318.014 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.128 local terms energy: -142.000622 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -440.503114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.170853 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.635 local terms energy: -130.843619 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -447.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163157 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.335 local terms energy: -150.439380 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 19.027 (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: 341 Temperature: 1.150000 Total energy: -364.636379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658999 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.578 local terms energy: -121.692939 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 14.023 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -272.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.422619 (E_RNA) where: Base-Base interactions energy: -181.916 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.205 local terms energy: -97.328506 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -258.778437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.244147 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.291 local terms energy: -108.770396 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -235.797038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.923694 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.383 local terms energy: -102.253623 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -172.974135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.728704 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.715 local terms energy: -85.414191 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -475.762791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070706 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.006 local terms energy: -157.292265 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 18.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -442.381505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.381505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.677250 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.048 local terms energy: -137.183242 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 14.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -433.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.133789 (E_RNA) where: Base-Base interactions energy: -314.883 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.458 local terms energy: -137.552131 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 18.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -432.505421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.505421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479227 (E_RNA) where: Base-Base interactions energy: -305.901 where: short stacking energy: -129.224 Base-Backbone interact. energy: 1.034 local terms energy: -143.611653 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 15.974 (S_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: 342 Temperature: 1.100000 Total energy: -441.271058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.271058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126117 (E_RNA) where: Base-Base interactions energy: -310.337 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.291 local terms energy: -149.498037 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 18.855 (S_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: 342 Temperature: 1.150000 Total energy: -336.226941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997493 (E_RNA) where: Base-Base interactions energy: -236.763 where: short stacking energy: -114.050 Base-Backbone interact. energy: 0.542 local terms energy: -122.777044 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 22.771 (S_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: 342 Temperature: 1.200000 Total energy: -291.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.859583 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -86.136 Base-Backbone interact. energy: 3.846 local terms energy: -107.275152 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -228.827944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.827944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.239691 (E_RNA) where: Base-Base interactions energy: -140.105 where: short stacking energy: -71.260 Base-Backbone interact. energy: 1.437 local terms energy: -100.408703 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -233.744622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.522701 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -69.668 Base-Backbone interact. energy: -1.091 local terms energy: -103.919768 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -145.109652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.845170 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -41.555 Base-Backbone interact. energy: 0.643 local terms energy: -87.345133 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -487.760549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.760549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.589422 (E_RNA) where: Base-Base interactions energy: -354.176 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.182 local terms energy: -150.230817 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 16.829 (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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -457.078255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.078255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.414120 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.147 local terms energy: -150.934485 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 22.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -440.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.920578 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.257 local terms energy: -137.284196 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 12.997 (S_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: 343 Temperature: 1.050000 Total energy: -449.292639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.292639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647414 (E_RNA) where: Base-Base interactions energy: -328.977 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.002 local terms energy: -138.668290 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 18.355 (S_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: 343 Temperature: 1.100000 Total energy: -417.901186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.428550 (E_RNA) where: Base-Base interactions energy: -297.716 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.134 local terms energy: -136.579112 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 16.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -325.599652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.599652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364821 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -96.195 Base-Backbone interact. energy: 0.010 local terms energy: -112.514027 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 15.765 (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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -321.100435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.689642 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.169 local terms energy: -121.269700 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -240.912444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.912444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.834189 (E_RNA) where: Base-Base interactions energy: -171.237 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.547 local terms energy: -90.050103 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 20.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -233.203557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.203557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.702775 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -56.757 Base-Backbone interact. energy: -0.710 local terms energy: -96.031929 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -135.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.318437 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.407 local terms energy: -82.636083 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -8.629 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -464.854482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450454 (E_RNA) where: Base-Base interactions energy: -326.551 where: short stacking energy: -132.242 Base-Backbone interact. energy: 0.446 local terms energy: -159.345690 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 20.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -474.794211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.427047 (E_RNA) where: Base-Base interactions energy: -339.031 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.010 local terms energy: -151.386054 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 15.633 (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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -451.465589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.465589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394984 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -135.928 Base-Backbone interact. energy: 0.381 local terms energy: -149.195115 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 16.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -446.027533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.667523 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.362 local terms energy: -147.809451 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 17.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -419.276293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.276293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.214864 (E_RNA) where: Base-Base interactions energy: -290.981 where: short stacking energy: -123.588 Base-Backbone interact. energy: 3.291 local terms energy: -142.524644 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -350.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817918 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -103.302 Base-Backbone interact. energy: -1.001 local terms energy: -127.660383 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -299.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.147770 (E_RNA) where: Base-Base interactions energy: -194.504 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.373 local terms energy: -118.271297 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -260.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.623689 (E_RNA) where: Base-Base interactions energy: -174.281 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.290 local terms energy: -100.052266 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 13.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -262.850347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.850347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.532862 (E_RNA) where: Base-Base interactions energy: -170.838 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.736 local terms energy: -103.959446 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -127.714349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.714349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.217701 (E_RNA) where: Base-Base interactions energy: -56.287 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.139 local terms energy: -77.792006 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -460.485329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.485329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854412 (E_RNA) where: Base-Base interactions energy: -328.389 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.223 local terms energy: -151.650593 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 19.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -464.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.305791 (E_RNA) where: Base-Base interactions energy: -334.240 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.456 local terms energy: -147.610086 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 17.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -454.415670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.701476 (E_RNA) where: Base-Base interactions energy: -330.258 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.011 local terms energy: -142.603864 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -431.887402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949857 (E_RNA) where: Base-Base interactions energy: -302.317 where: short stacking energy: -135.342 Base-Backbone interact. energy: 0.294 local terms energy: -145.927044 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 16.062 (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: 345 Temperature: 1.100000 Total energy: -432.757320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.757320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029714 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.181 local terms energy: -151.492013 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 15.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -332.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.549618 (E_RNA) where: Base-Base interactions energy: -233.005 where: short stacking energy: -97.276 Base-Backbone interact. energy: -1.239 local terms energy: -108.305441 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 10.032 (S_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: 345 Temperature: 1.200000 Total energy: -326.242750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.341137 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.982 local terms energy: -103.417038 where: bonds (distance) C4'-P energy: -4.559 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -247.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.126607 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.772 local terms energy: -82.839895 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -226.024708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.024708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.877302 (E_RNA) where: Base-Base interactions energy: -145.401 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.739 local terms energy: -93.108324 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 12.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -153.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.522939 (E_RNA) where: Base-Base interactions energy: -90.767 where: short stacking energy: -53.008 Base-Backbone interact. energy: -1.049 local terms energy: -71.706079 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 9.872 (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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -460.135078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.135078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577215 (E_RNA) where: Base-Base interactions energy: -342.058 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.177 local terms energy: -140.368048 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 19.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -472.331588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260905 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.151 local terms energy: -159.943282 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 17.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -444.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390009 (E_RNA) where: Base-Base interactions energy: -314.688 where: short stacking energy: -132.797 Base-Backbone interact. energy: 0.065 local terms energy: -141.766435 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -449.297559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.297559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832973 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.463 local terms energy: -146.367982 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 17.535 (S_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: 346 Temperature: 1.100000 Total energy: -429.866488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.866488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.479251 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.283 local terms energy: -147.772443 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 11.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -341.660485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.660485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168310 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.039 local terms energy: -120.836779 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 9.508 (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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -328.031550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.829765 (E_RNA) where: Base-Base interactions energy: -230.390 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.152 local terms energy: -116.288196 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 18.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -237.642309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.642309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.697947 (E_RNA) where: Base-Base interactions energy: -142.767 where: short stacking energy: -62.502 Base-Backbone interact. energy: 0.133 local terms energy: -109.345073 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -254.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.171996 (E_RNA) where: Base-Base interactions energy: -164.347 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.380 local terms energy: -107.445350 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 18.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -150.290658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.906726 (E_RNA) where: Base-Base interactions energy: -75.542 where: short stacking energy: -38.545 Base-Backbone interact. energy: -2.650 local terms energy: -81.000240 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -456.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.757874 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.301 local terms energy: -150.057621 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -474.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.028257 (E_RNA) where: Base-Base interactions energy: -329.939 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.049 local terms energy: -161.039486 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 16.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -440.918774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.918774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.115339 (E_RNA) where: Base-Base interactions energy: -315.453 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.604 local terms energy: -139.058506 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 14.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -440.769450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437173 (E_RNA) where: Base-Base interactions energy: -307.310 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.205 local terms energy: -149.922122 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 16.668 (S_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: 347 Temperature: 1.100000 Total energy: -418.088430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.088430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724395 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.019 local terms energy: -137.240877 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -359.881172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.584585 (E_RNA) where: Base-Base interactions energy: -245.863 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.563 local terms energy: -128.158838 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 14.703 (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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -329.517196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600568 (E_RNA) where: Base-Base interactions energy: -224.324 where: short stacking energy: -95.513 Base-Backbone interact. energy: 0.250 local terms energy: -123.526526 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 18.083 (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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -230.041460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.041460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.660016 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -65.786 Base-Backbone interact. energy: 2.854 local terms energy: -99.441422 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -277.817031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.514871 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.409 local terms energy: -115.902140 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -121.631322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.631322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.609680 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.435 local terms energy: -90.423482 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 11.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -488.074491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.074491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500426 (E_RNA) where: Base-Base interactions energy: -342.821 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.475 local terms energy: -163.203893 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -457.305308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.398957 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.389 local terms energy: -148.495356 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 16.094 (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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -454.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200394 (E_RNA) where: Base-Base interactions energy: -320.472 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.379 local terms energy: -150.349317 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 17.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -437.833816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.833816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773675 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.090 local terms energy: -147.809727 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 14.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -413.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.814131 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.007 local terms energy: -140.806344 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -326.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.716517 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -88.725 Base-Backbone interact. energy: 0.227 local terms energy: -118.865986 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -279.626151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145949 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.151 local terms energy: -101.546187 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -306.011090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299799 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.252 local terms energy: -130.559421 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 19.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -302.891775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.891775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.161523 (E_RNA) where: Base-Base interactions energy: -213.078 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.277 local terms energy: -111.806619 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 22.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -119.693997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.693997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.632064 (E_RNA) where: Base-Base interactions energy: -53.339 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.657 local terms energy: -78.636126 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -476.109179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680387 (E_RNA) where: Base-Base interactions energy: -333.876 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.212 local terms energy: -157.593018 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -471.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.715603 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -148.436 Base-Backbone interact. energy: 0.898 local terms energy: -153.408808 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 16.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -434.158166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.158166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.716957 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -130.661 Base-Backbone interact. energy: 2.601 local terms energy: -151.501581 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 16.559 (S_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: 349 Temperature: 1.050000 Total energy: -442.501741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.501741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.540297 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.005 local terms energy: -144.432947 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 12.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -437.241461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.241461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345363 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.554 local terms energy: -150.458385 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 17.104 (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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -289.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.913974 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.155 local terms energy: -113.612741 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 10.954 (S_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: 349 Temperature: 1.200000 Total energy: -294.139153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.139153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323103 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -81.464 Base-Backbone interact. energy: -2.487 local terms energy: -110.876459 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 16.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -308.452185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.452185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038576 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.347 local terms energy: -99.674623 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -287.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937148 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -81.707 Base-Backbone interact. energy: 0.582 local terms energy: -105.209460 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -144.565234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.565234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.171439 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.199 local terms energy: -86.278310 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -486.122465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750790 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -150.113 Base-Backbone interact. energy: 1.171 local terms energy: -152.878648 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 19.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -471.460226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.460226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435845 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.069 local terms energy: -158.582210 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 17.976 (S_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: 350 Temperature: 1.000000 Total energy: -438.781832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.460568 (E_RNA) where: Base-Base interactions energy: -307.676 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.013 local terms energy: -144.771951 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 13.679 (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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -437.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113818 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.185 local terms energy: -133.088481 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -412.408900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.408900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.524582 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.186 local terms energy: -137.142985 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 15.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -301.920788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.920788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.682930 (E_RNA) where: Base-Base interactions energy: -201.527 where: short stacking energy: -95.353 Base-Backbone interact. energy: -0.468 local terms energy: -114.688049 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 14.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -296.696982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.683011 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.841 local terms energy: -118.338560 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -277.545660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.483467 (E_RNA) where: Base-Base interactions energy: -187.441 where: short stacking energy: -73.020 Base-Backbone interact. energy: 1.192 local terms energy: -102.234079 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -226.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.096098 (E_RNA) where: Base-Base interactions energy: -146.892 where: short stacking energy: -64.161 Base-Backbone interact. energy: 1.714 local terms energy: -88.917661 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -122.341608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.212066 (E_RNA) where: Base-Base interactions energy: -56.103 where: short stacking energy: -24.846 Base-Backbone interact. energy: -1.101 local terms energy: -74.008116 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 8.870 (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: 351 Temperature: 0.900000 Total energy: -472.980302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.980302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833882 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.147 local terms energy: -155.733701 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 18.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -464.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443821 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.034 local terms energy: -147.570470 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 18.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -423.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.069551 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.232 local terms energy: -136.286370 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -438.106103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.106103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.392812 (E_RNA) where: Base-Base interactions energy: -305.955 where: short stacking energy: -132.616 Base-Backbone interact. energy: -0.099 local terms energy: -146.338204 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -422.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315743 (E_RNA) where: Base-Base interactions energy: -305.293 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.974 local terms energy: -136.610049 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -337.100993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.498946 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -105.200 Base-Backbone interact. energy: 1.099 local terms energy: -121.174739 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 19.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -290.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699367 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.780 local terms energy: -109.009596 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -272.920565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.920565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.047418 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.973 local terms energy: -93.908101 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -261.181180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.181180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168209 (E_RNA) where: Base-Base interactions energy: -163.881 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.487 local terms energy: -106.800195 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -149.716693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.716693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.814693 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -37.635 Base-Backbone interact. energy: 0.244 local terms energy: -96.006517 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 10.098 (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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -485.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.321973 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.022 local terms energy: -172.177558 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 19.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -462.966764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.966764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.203890 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.019 local terms energy: -152.965118 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -446.602324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.602324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978688 (E_RNA) where: Base-Base interactions energy: -313.253 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.191 local terms energy: -146.534410 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 13.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -433.117028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.267548 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.312 local terms energy: -141.263022 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -40.218 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -427.120290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.120290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028484 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.086 local terms energy: -136.789634 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 18.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -368.502370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.403641 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.517 local terms energy: -126.033147 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -311.408847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.547809 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -102.493 Base-Backbone interact. energy: 1.698 local terms energy: -122.224566 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 13.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -214.069630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.069630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803021 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -72.199 Base-Backbone interact. energy: -1.096 local terms energy: -94.513781 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -228.994215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.994215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.255869 (E_RNA) where: Base-Base interactions energy: -154.271 where: short stacking energy: -58.252 Base-Backbone interact. energy: 7.489 local terms energy: -94.473587 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -143.670034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.670034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.084893 (E_RNA) where: Base-Base interactions energy: -69.524 where: short stacking energy: -42.929 Base-Backbone interact. energy: 0.023 local terms energy: -80.583818 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 6.415 (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: 353 Temperature: 0.900000 Total energy: -474.564677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.564677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939528 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.082 local terms energy: -159.529135 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 18.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -441.460671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.460671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250698 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.286 local terms energy: -143.468701 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 18.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -444.505567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.505567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.157246 (E_RNA) where: Base-Base interactions energy: -321.041 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.507 local terms energy: -140.609233 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 17.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -427.319430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.441211 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -125.762 Base-Backbone interact. energy: 2.155 local terms energy: -140.603201 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 18.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -414.058510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.058510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.620704 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.134 local terms energy: -129.499781 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -349.676151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.676151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.112703 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.025 local terms energy: -132.838263 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 19.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -307.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.383515 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.978 local terms energy: -121.869009 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -201.307427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.979755 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.210 local terms energy: -84.378540 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -218.380029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.380029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.601834 (E_RNA) where: Base-Base interactions energy: -132.516 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.988 local terms energy: -100.097671 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -171.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.084936 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.286 local terms energy: -99.878107 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 9.368 (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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -471.797511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.797511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.277270 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.922 local terms energy: -156.494849 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 15.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -464.326349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196642 (E_RNA) where: Base-Base interactions energy: -319.581 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.269586 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 17.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -446.307819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721190 (E_RNA) where: Base-Base interactions energy: -320.889 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.009 local terms energy: -145.822710 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 20.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -437.061459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.061459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.987364 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.311 local terms energy: -137.241707 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 16.926 (S_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: 354 Temperature: 1.100000 Total energy: -416.414723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.414723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.173675 (E_RNA) where: Base-Base interactions energy: -302.408 where: short stacking energy: -118.870 Base-Backbone interact. energy: 0.739 local terms energy: -124.504837 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 9.759 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -363.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629870 (E_RNA) where: Base-Base interactions energy: -249.181 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.454 local terms energy: -130.994671 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 17.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -322.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030265 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -96.853 Base-Backbone interact. energy: -0.189 local terms energy: -113.339459 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -196.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.549912 (E_RNA) where: Base-Base interactions energy: -124.364 where: short stacking energy: -48.439 Base-Backbone interact. energy: 0.484 local terms energy: -81.670313 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -208.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.117386 (E_RNA) where: Base-Base interactions energy: -131.606 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.246 local terms energy: -86.729701 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -153.947580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.947580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.400082 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -53.741 Base-Backbone interact. energy: -0.940 local terms energy: -80.233894 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 11.453 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -455.296050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.296050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430234 (E_RNA) where: Base-Base interactions energy: -315.659 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.208 local terms energy: -150.563193 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 11.134 (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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -464.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783303 (E_RNA) where: Base-Base interactions energy: -324.982 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.799730 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -457.369505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.002889 (E_RNA) where: Base-Base interactions energy: -322.746 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.082 local terms energy: -156.174446 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 21.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -422.080394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.080394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.293591 (E_RNA) where: Base-Base interactions energy: -305.221 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.326 local terms energy: -126.103854 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -413.408329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.408329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.468036 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.665 local terms energy: -132.463328 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 17.060 (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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -349.957030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.332276 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.771 local terms energy: -125.579426 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -305.902972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025667 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.512 local terms energy: -111.915452 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 14.123 (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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -239.822095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.822095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137395 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -65.784 Base-Backbone interact. energy: 0.393 local terms energy: -98.616312 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -9.132 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -173.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.127955 (E_RNA) where: Base-Base interactions energy: -90.525 where: short stacking energy: -41.421 Base-Backbone interact. energy: -1.386 local terms energy: -88.217105 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -172.921807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.921807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704061 (E_RNA) where: Base-Base interactions energy: -96.841 where: short stacking energy: -50.957 Base-Backbone interact. energy: 1.066 local terms energy: -85.928628 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 8.782 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -478.236043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.236043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645554 (E_RNA) where: Base-Base interactions energy: -335.169 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.475581 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 19.410 (S_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: 356 Temperature: 0.950000 Total energy: -455.138709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.138709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537999 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.296 local terms energy: -151.803662 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 13.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -454.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646679 (E_RNA) where: Base-Base interactions energy: -322.388 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.126 local terms energy: -153.132149 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -423.735559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.735559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.601018 (E_RNA) where: Base-Base interactions energy: -296.928 where: short stacking energy: -124.296 Base-Backbone interact. energy: 1.324 local terms energy: -142.292282 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -408.371516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.371516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.974680 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.238 local terms energy: -124.808039 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 18.603 (S_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: 356 Temperature: 1.150000 Total energy: -335.603572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.603572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468717 (E_RNA) where: Base-Base interactions energy: -246.081 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.385 local terms energy: -110.003265 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 20.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -269.578385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.578385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278086 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -68.860 Base-Backbone interact. energy: -1.153 local terms energy: -105.863694 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 7.700 (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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -291.989876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.989876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.199611 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.857 local terms energy: -108.430800 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 16.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -161.782085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.782085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.400065 (E_RNA) where: Base-Base interactions energy: -86.094 where: short stacking energy: -33.904 Base-Backbone interact. energy: 2.492 local terms energy: -86.217223 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -226.710802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.710802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.160273 (E_RNA) where: Base-Base interactions energy: -140.524 where: short stacking energy: -71.961 Base-Backbone interact. energy: -1.395 local terms energy: -97.240934 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 12.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -473.201216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.201216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609457 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.184 local terms energy: -161.305269 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 20.408 (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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -469.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321156 (E_RNA) where: Base-Base interactions energy: -341.875 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.042 local terms energy: -147.403462 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 19.501 (S_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: 357 Temperature: 1.000000 Total energy: -440.682425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.625083 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.737 local terms energy: -144.795629 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -405.281671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.281671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.088140 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.783 local terms energy: -139.022141 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -416.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.985469 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.392 local terms energy: -131.721287 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 11.297 (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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -348.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.648034 (E_RNA) where: Base-Base interactions energy: -250.205 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.587 local terms energy: -118.856117 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 21.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -265.775559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.775559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.375172 (E_RNA) where: Base-Base interactions energy: -159.613 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.574 local terms energy: -111.188950 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -249.303319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105826 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -61.406 Base-Backbone interact. energy: -1.712 local terms energy: -95.065130 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -156.276935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.276935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.338631 (E_RNA) where: Base-Base interactions energy: -75.564 where: short stacking energy: -46.659 Base-Backbone interact. energy: 1.362 local terms energy: -91.137099 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -192.580127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.847788 (E_RNA) where: Base-Base interactions energy: -120.413 where: short stacking energy: -67.254 Base-Backbone interact. energy: 0.239 local terms energy: -85.673711 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 13.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -472.420856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.964654 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.536 local terms energy: -160.767522 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 16.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -459.967251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.967251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.417177 (E_RNA) where: Base-Base interactions energy: -335.156 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.004 local terms energy: -144.257044 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 19.450 (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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -453.630227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.630227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.913074 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.770 local terms energy: -150.277000 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 18.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -438.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.622268 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.159 local terms energy: -135.383314 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 10.005 (S_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: 358 Temperature: 1.100000 Total energy: -423.642260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.642260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.287611 (E_RNA) where: Base-Base interactions energy: -304.989 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.520 local terms energy: -130.869192 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -383.931705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.931705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.476334 (E_RNA) where: Base-Base interactions energy: -268.342 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.368 local terms energy: -128.141520 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -264.057577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.057577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.799439 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -68.877 Base-Backbone interact. energy: -1.233 local terms energy: -101.962740 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 6.742 (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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -252.355489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.355489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.470256 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -72.789 Base-Backbone interact. energy: -1.181 local terms energy: -114.636189 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -220.448730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.792418 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -60.435 Base-Backbone interact. energy: 1.003 local terms energy: -102.363066 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -199.508355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.508355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.777680 (E_RNA) where: Base-Base interactions energy: -120.936 where: short stacking energy: -54.271 Base-Backbone interact. energy: -0.790 local terms energy: -90.052339 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -487.541504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569626 (E_RNA) where: Base-Base interactions energy: -342.287 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.272 local terms energy: -164.010482 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 19.028 (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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -462.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009533 (E_RNA) where: Base-Base interactions energy: -338.838 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.442 local terms energy: -140.729784 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -455.366470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.366470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935450 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.012 local terms energy: -145.994868 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 18.569 (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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -432.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978052 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.321 local terms energy: -137.835280 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -426.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.690101 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.585 local terms energy: -145.260304 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -387.295710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.295710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.752792 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.464 local terms energy: -124.447985 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -296.347188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.761127 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.891 local terms energy: -104.139247 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -236.468128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326693 (E_RNA) where: Base-Base interactions energy: -145.493 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.190 local terms energy: -109.404825 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -257.515242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.515242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.543013 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -78.683 Base-Backbone interact. energy: 2.432 local terms energy: -99.182555 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -138.945395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.945395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.741635 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -47.147 Base-Backbone interact. energy: 0.011 local terms energy: -93.632369 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 15.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -481.577393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522753 (E_RNA) where: Base-Base interactions energy: -335.842 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.140 local terms energy: -164.541634 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 18.945 (S_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: 360 Temperature: 0.950000 Total energy: -459.205810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.205810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065346 (E_RNA) where: Base-Base interactions energy: -319.748 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.068 local terms energy: -149.736615 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -459.389191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.862019 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.020 local terms energy: -146.020325 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 14.473 (S_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: 360 Temperature: 1.050000 Total energy: -427.195042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.195042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875887 (E_RNA) where: Base-Base interactions energy: -306.715 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.004 local terms energy: -136.282828 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 15.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -426.681903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.681903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.887108 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.059 local terms energy: -131.320895 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 10.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -415.090865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.090865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.256955 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.650 local terms energy: -136.083265 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -294.939272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764520 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.762 local terms energy: -103.326637 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -253.468144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.468144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.498899 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.797 local terms energy: -100.500182 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -308.179459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.179459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.295437 (E_RNA) where: Base-Base interactions energy: -205.820 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.435 local terms energy: -118.039898 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -122.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.962985 (E_RNA) where: Base-Base interactions energy: -60.006 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.899 local terms energy: -76.057829 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -474.142308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379738 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.001 local terms energy: -151.754607 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -455.249678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.249678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516711 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.229 local terms energy: -147.970843 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 16.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -453.198630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164583 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.704 local terms energy: -145.078156 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -446.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.986874 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.443 local terms energy: -147.450517 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -429.118363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.118363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.212484 (E_RNA) where: Base-Base interactions energy: -301.524 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.893 local terms energy: -138.796150 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -416.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.967730 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.179 local terms energy: -133.969559 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -307.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931428 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.725 local terms energy: -112.329360 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 10.807 (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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -305.454379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.454379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.197979 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.307 local terms energy: -118.796048 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -226.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.000923 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -68.868 Base-Backbone interact. energy: -1.251 local terms energy: -96.946191 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -139.164173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.164173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.903056 (E_RNA) where: Base-Base interactions energy: -56.185 where: short stacking energy: -41.219 Base-Backbone interact. energy: -1.671 local terms energy: -91.047355 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -483.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295351 (E_RNA) where: Base-Base interactions energy: -335.539 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.015 local terms energy: -167.740738 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 19.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -461.876037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983823 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.005 local terms energy: -150.522273 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 18.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -446.008186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.008186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.691392 (E_RNA) where: Base-Base interactions energy: -323.707 where: short stacking energy: -141.217 Base-Backbone interact. energy: 0.151 local terms energy: -138.856447 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -433.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313078 (E_RNA) where: Base-Base interactions energy: -310.044 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.197 local terms energy: -137.071987 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -420.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.091147 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.097 local terms energy: -124.833177 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 21.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -405.057943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.057943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.746679 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.725 local terms energy: -128.354742 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -293.846997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.846997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.120153 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.071 local terms energy: -116.814816 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -287.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.613569 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -87.897 Base-Backbone interact. energy: 0.019 local terms energy: -99.376024 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -164.356293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.356293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.109666 (E_RNA) where: Base-Base interactions energy: -79.931 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.761 local terms energy: -92.417643 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -209.575819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.575819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.047459 (E_RNA) where: Base-Base interactions energy: -126.043 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.261 local terms energy: -93.743426 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -479.496761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.403898 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -148.461 Base-Backbone interact. energy: 1.536 local terms energy: -155.525776 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -460.088391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.088391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.919115 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.078 local terms energy: -158.358894 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 13.831 (S_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: 363 Temperature: 1.000000 Total energy: -452.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773986 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.009 local terms energy: -150.228452 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -445.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839110 (E_RNA) where: Base-Base interactions energy: -315.183 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.577 local terms energy: -148.078579 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 18.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -417.058681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.058681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.601900 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.313 local terms energy: -121.491070 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -384.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653467 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.525 local terms energy: -139.459413 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -293.181917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.181917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.140099 (E_RNA) where: Base-Base interactions energy: -187.673 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.855 local terms energy: -119.611944 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 14.958 (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: 363 Temperature: 1.250000 Total energy: -177.061636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.061636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.719074 (E_RNA) where: Base-Base interactions energy: -103.639 where: short stacking energy: -48.419 Base-Backbone interact. energy: -1.607 local terms energy: -78.472640 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -264.177463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.177463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475829 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.933 local terms energy: -93.263377 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -160.988374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.988374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.865181 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.308 local terms energy: -84.839151 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -472.366644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607751 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -139.800 Base-Backbone interact. energy: -1.248 local terms energy: -159.645561 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 14.241 (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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -463.011726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.011726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668283 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.043 local terms energy: -161.643522 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 13.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -445.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.118411 (E_RNA) where: Base-Base interactions energy: -311.169 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.233 local terms energy: -149.716691 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 15.757 (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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -451.587480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.587480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.009396 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.157 local terms energy: -148.532649 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 18.422 (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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -435.206299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.206299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.599887 (E_RNA) where: Base-Base interactions energy: -306.856 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.884 local terms energy: -140.859688 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 13.394 (S_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: 364 Temperature: 1.150000 Total energy: -359.479772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.479772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.874767 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.399 local terms energy: -112.473405 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 12.395 (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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -300.493270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.493270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.016222 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.285 local terms energy: -115.303552 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 5.523 (S_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: 364 Temperature: 1.250000 Total energy: -213.054852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.054852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.992247 (E_RNA) where: Base-Base interactions energy: -123.629 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.080 local terms energy: -97.283770 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -232.131072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.131072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.468444 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -67.443 Base-Backbone interact. energy: 1.031 local terms energy: -111.532798 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -178.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.936497 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -51.889 Base-Backbone interact. energy: 2.835 local terms energy: -95.165228 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -476.185371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.185371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.315141 (E_RNA) where: Base-Base interactions energy: -330.090 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.636 local terms energy: -161.589349 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 16.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -459.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.684011 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.210 local terms energy: -148.387938 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 17.496 (S_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: 365 Temperature: 1.000000 Total energy: -441.797974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.797974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606635 (E_RNA) where: Base-Base interactions energy: -314.481 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.001 local terms energy: -144.124924 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 16.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -435.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.840228 (E_RNA) where: Base-Base interactions energy: -305.444 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.796 local terms energy: -139.600476 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 10.781 (S_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: 365 Temperature: 1.100000 Total energy: -452.936392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.512340 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.041 local terms energy: -143.462329 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 16.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -404.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530125 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -117.577 Base-Backbone interact. energy: 2.398 local terms energy: -135.881716 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -273.289854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.289854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.786411 (E_RNA) where: Base-Base interactions energy: -179.766 where: short stacking energy: -84.920 Base-Backbone interact. energy: -1.241 local terms energy: -104.779447 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -243.943291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328874 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.292 local terms energy: -94.776246 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 12.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -221.805295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.805295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.187871 (E_RNA) where: Base-Base interactions energy: -125.885 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.320 local terms energy: -102.982901 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -129.265632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.150359 (E_RNA) where: Base-Base interactions energy: -71.195 where: short stacking energy: -42.016 Base-Backbone interact. energy: -0.327 local terms energy: -72.628047 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 14.885 (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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -464.825212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591105 (E_RNA) where: Base-Base interactions energy: -329.949 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.659 local terms energy: -149.983154 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 15.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -476.570269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679102 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.004 local terms energy: -158.372565 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 17.109 (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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -448.191033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.191033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.960605 (E_RNA) where: Base-Base interactions energy: -323.497 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.871 local terms energy: -136.592668 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 12.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -421.675109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.675109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.883637 (E_RNA) where: Base-Base interactions energy: -307.104 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.388 local terms energy: -131.391836 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 17.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -446.619924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717007 (E_RNA) where: Base-Base interactions energy: -314.430 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.044 local terms energy: -148.452215 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 16.097 (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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -406.137724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661621 (E_RNA) where: Base-Base interactions energy: -303.154 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.320 local terms energy: -118.187749 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -263.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.190049 (E_RNA) where: Base-Base interactions energy: -188.719 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.511 local terms energy: -93.960438 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -231.922715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365377 (E_RNA) where: Base-Base interactions energy: -159.032 where: short stacking energy: -63.704 Base-Backbone interact. energy: 0.760 local terms energy: -88.093273 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -193.219268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.219268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.998014 (E_RNA) where: Base-Base interactions energy: -116.219 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.323 local terms energy: -82.455809 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -160.602254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.602254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.776488 (E_RNA) where: Base-Base interactions energy: -75.743 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.397 local terms energy: -95.636559 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -468.304404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.304404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779140 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.056 local terms energy: -153.801386 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -468.024311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876522 (E_RNA) where: Base-Base interactions energy: -331.827 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.006 local terms energy: -152.043194 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -445.730187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.841526 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.690 local terms energy: -150.007132 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -452.200191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.926179 (E_RNA) where: Base-Base interactions energy: -322.897 where: short stacking energy: -143.395 Base-Backbone interact. energy: -1.090 local terms energy: -143.938778 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 15.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -415.478000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.478000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.399994 (E_RNA) where: Base-Base interactions energy: -296.156 where: short stacking energy: -130.394 Base-Backbone interact. energy: 0.543 local terms energy: -132.786863 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 12.922 (S_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: 367 Temperature: 1.150000 Total energy: -405.447575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.447575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.362322 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -115.952 Base-Backbone interact. energy: 0.653 local terms energy: -138.263983 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -251.653970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616948 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -82.162 Base-Backbone interact. energy: -1.676 local terms energy: -99.903503 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 14.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -246.676870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.676870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.634789 (E_RNA) where: Base-Base interactions energy: -157.444 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.181 local terms energy: -100.009760 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -186.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.232633 (E_RNA) where: Base-Base interactions energy: -112.717 where: short stacking energy: -57.224 Base-Backbone interact. energy: -1.670 local terms energy: -79.845731 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -138.263656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.263656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.161109 (E_RNA) where: Base-Base interactions energy: -52.937 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.297 local terms energy: -91.927375 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -469.621467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652449 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.032 local terms energy: -160.012495 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 17.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -465.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538740 (E_RNA) where: Base-Base interactions energy: -327.722 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.011 local terms energy: -156.806082 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 19.539 (S_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: 368 Temperature: 1.000000 Total energy: -454.165567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.253086 (E_RNA) where: Base-Base interactions energy: -322.323 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.124 local terms energy: -148.287404 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 16.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -424.904443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.904443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.510441 (E_RNA) where: Base-Base interactions energy: -301.004 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.024 local terms energy: -138.482468 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 14.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -424.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386378 (E_RNA) where: Base-Base interactions energy: -302.154 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.036 local terms energy: -134.196964 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 12.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -419.654717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.654717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371634 (E_RNA) where: Base-Base interactions energy: -296.870 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.611 local terms energy: -134.891006 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -308.109064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.109064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.593154 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.128 local terms energy: -114.103541 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -250.966523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.917181 (E_RNA) where: Base-Base interactions energy: -160.883 where: short stacking energy: -71.087 Base-Backbone interact. energy: -1.050 local terms energy: -96.984000 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -174.994184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.994184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.764393 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.612 local terms energy: -96.889857 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -175.405397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.405397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.647622 (E_RNA) where: Base-Base interactions energy: -96.664 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.761 local terms energy: -89.231718 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -478.999780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456523 (E_RNA) where: Base-Base interactions energy: -341.073 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.310 local terms energy: -154.072705 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 16.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -469.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747322 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.021 local terms energy: -156.694666 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 17.993 (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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -475.858915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.858915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956807 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -147.728 Base-Backbone interact. energy: -2.391 local terms energy: -153.477668 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 22.098 (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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -427.260032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.260032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.121373 (E_RNA) where: Base-Base interactions energy: -297.155 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.322 local terms energy: -144.644899 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 14.861 (S_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: 369 Temperature: 1.100000 Total energy: -409.012806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.012806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.696086 (E_RNA) where: Base-Base interactions energy: -292.318 where: short stacking energy: -119.468 Base-Backbone interact. energy: -1.844 local terms energy: -127.534292 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -404.144658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.144658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.074861 (E_RNA) where: Base-Base interactions energy: -286.111 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.324 local terms energy: -140.640577 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 22.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -320.885909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.989847 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.239 local terms energy: -122.979807 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -269.862058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.862058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716915 (E_RNA) where: Base-Base interactions energy: -172.661 where: short stacking energy: -78.190 Base-Backbone interact. energy: -0.379 local terms energy: -111.676272 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -231.978306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.978306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.236744 (E_RNA) where: Base-Base interactions energy: -128.939 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.650 local terms energy: -111.647537 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -160.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.613531 (E_RNA) where: Base-Base interactions energy: -91.564 where: short stacking energy: -34.894 Base-Backbone interact. energy: 1.246 local terms energy: -77.295440 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -9.510 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -472.863388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.863388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386796 (E_RNA) where: Base-Base interactions energy: -332.153 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.019 local terms energy: -155.902926 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 14.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -463.435077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.435077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674636 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.598 local terms energy: -147.623649 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 16.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -435.036548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.674363 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -137.004 Base-Backbone interact. energy: -1.072 local terms energy: -131.389152 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 17.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -444.150073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.150073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.909791 (E_RNA) where: Base-Base interactions energy: -316.500 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.016 local terms energy: -145.392931 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 17.760 (S_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: 370 Temperature: 1.100000 Total energy: -417.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.345420 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.152 local terms energy: -124.994111 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 12.860 (S_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: 370 Temperature: 1.150000 Total energy: -368.201173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.201173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.818396 (E_RNA) where: Base-Base interactions energy: -254.553 where: short stacking energy: -101.879 Base-Backbone interact. energy: -0.679 local terms energy: -127.586683 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 14.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -296.966830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.966830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.466340 (E_RNA) where: Base-Base interactions energy: -194.266 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.585 local terms energy: -114.615608 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 12.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -229.957704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.661985 (E_RNA) where: Base-Base interactions energy: -155.356 where: short stacking energy: -64.296 Base-Backbone interact. energy: 0.125 local terms energy: -87.430806 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -192.724955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.724955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341683 (E_RNA) where: Base-Base interactions energy: -112.905 where: short stacking energy: -59.825 Base-Backbone interact. energy: 0.187 local terms energy: -88.623162 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -185.685738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.685738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.999161 (E_RNA) where: Base-Base interactions energy: -98.486 where: short stacking energy: -59.108 Base-Backbone interact. energy: 0.234 local terms energy: -93.747629 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -480.511982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.511982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600211 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.371 local terms energy: -156.662932 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 17.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -452.032879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.032879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.174387 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -122.615 Base-Backbone interact. energy: -0.130 local terms energy: -141.678548 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -458.033667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.033667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.254104 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.007 local terms energy: -144.181782 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 15.220 (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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -454.354474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760534 (E_RNA) where: Base-Base interactions energy: -328.361 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.088 local terms energy: -144.554927 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 18.406 (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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -426.172526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.172526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.178669 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.137 local terms energy: -137.954273 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -312.269285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.269285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.793648 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.164 local terms energy: -117.894591 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 14.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -327.419849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.419849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.776372 (E_RNA) where: Base-Base interactions energy: -224.568 where: short stacking energy: -99.269 Base-Backbone interact. energy: 0.368 local terms energy: -113.576095 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -243.583183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.583183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583984 (E_RNA) where: Base-Base interactions energy: -154.750 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.853 local terms energy: -97.981550 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -219.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695240 (E_RNA) where: Base-Base interactions energy: -127.858 where: short stacking energy: -72.461 Base-Backbone interact. energy: 1.009 local terms energy: -98.845402 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -216.553914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.660587 (E_RNA) where: Base-Base interactions energy: -125.667 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.009 local terms energy: -94.984602 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -15.730 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -465.653614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.653614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.059358 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.302 local terms energy: -150.334443 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -463.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799046 (E_RNA) where: Base-Base interactions energy: -330.436 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.369 local terms energy: -155.650822 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 22.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -449.671289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302104 (E_RNA) where: Base-Base interactions energy: -316.012 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.005 local terms energy: -154.284412 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 20.631 (S_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: 372 Temperature: 1.050000 Total energy: -454.809788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.809788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.310005 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.010 local terms energy: -154.168281 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 16.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -418.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.514689 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -119.269 Base-Backbone interact. energy: 0.004 local terms energy: -135.405767 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -332.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.144502 (E_RNA) where: Base-Base interactions energy: -218.175 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.139 local terms energy: -131.448495 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -391.435191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.435191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.766050 (E_RNA) where: Base-Base interactions energy: -272.853 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.068 local terms energy: -129.844597 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 11.331 (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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -262.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982016 (E_RNA) where: Base-Base interactions energy: -175.278 where: short stacking energy: -87.172 Base-Backbone interact. energy: -0.439 local terms energy: -100.265115 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -174.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.696050 (E_RNA) where: Base-Base interactions energy: -88.707 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.351 local terms energy: -90.638933 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -190.319477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.319477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.020438 (E_RNA) where: Base-Base interactions energy: -106.439 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.828 local terms energy: -89.753807 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 6.701 (S_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: 373 Temperature: 0.900000 Total energy: -454.750688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.750688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748796 (E_RNA) where: Base-Base interactions energy: -322.893 where: short stacking energy: -134.931 Base-Backbone interact. energy: -1.374 local terms energy: -144.232829 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 12.998 (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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -465.186045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427344 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.058 local terms energy: -151.711866 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -456.251835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.251835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380073 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.010 local terms energy: -151.913606 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -427.185316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.572966 (E_RNA) where: Base-Base interactions energy: -288.183 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.224 local terms energy: -151.324941 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 12.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -432.037836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.210443 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.346 local terms energy: -136.065085 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 16.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -394.554523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.554523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021237 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -117.300 Base-Backbone interact. energy: 0.107 local terms energy: -127.091575 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -310.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.173247 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.064 local terms energy: -123.938773 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -244.439097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.439097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.821253 (E_RNA) where: Base-Base interactions energy: -159.667 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.639 local terms energy: -93.515351 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -200.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288625 (E_RNA) where: Base-Base interactions energy: -114.321 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.388 local terms energy: -93.579521 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -171.640661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.640661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.331327 (E_RNA) where: Base-Base interactions energy: -98.516 where: short stacking energy: -42.613 Base-Backbone interact. energy: -0.424 local terms energy: -81.032979 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -476.734561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.734561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.120503 (E_RNA) where: Base-Base interactions energy: -333.443 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.130 local terms energy: -157.548439 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 14.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -453.871419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.871419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693875 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.165 local terms energy: -145.320441 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -454.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205408 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.014 local terms energy: -139.438847 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 18.136 (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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -433.301860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.301860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.381103 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.789 local terms energy: -137.101031 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 17.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -436.799551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.799551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.742079 (E_RNA) where: Base-Base interactions energy: -315.812 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.300 local terms energy: -139.629773 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 18.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -406.288951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.035421 (E_RNA) where: Base-Base interactions energy: -278.343 where: short stacking energy: -119.131 Base-Backbone interact. energy: 0.170 local terms energy: -136.928309 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -261.756483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.756483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829559 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -79.086 Base-Backbone interact. energy: -1.079 local terms energy: -88.381148 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -266.008788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.008788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.993616 (E_RNA) where: Base-Base interactions energy: -168.762 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.263 local terms energy: -112.969430 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 15.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -176.674648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.674648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.503168 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -67.772 Base-Backbone interact. energy: -0.211 local terms energy: -96.167485 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 16.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -202.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.493552 (E_RNA) where: Base-Base interactions energy: -112.127 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.462 local terms energy: -98.904149 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -480.113510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.113510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.339760 (E_RNA) where: Base-Base interactions energy: -341.468 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.971 local terms energy: -155.901269 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 18.226 (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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -463.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.031835 (E_RNA) where: Base-Base interactions energy: -331.292 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.682 local terms energy: -152.057569 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 21.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -443.590034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.590034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563369 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.189 local terms energy: -145.074838 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 14.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -425.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.683964 (E_RNA) where: Base-Base interactions energy: -298.641 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.471 local terms energy: -141.580219 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -425.019439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.983230 (E_RNA) where: Base-Base interactions energy: -309.321 where: short stacking energy: -126.141 Base-Backbone interact. energy: 1.358 local terms energy: -134.020351 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 16.964 (S_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: 375 Temperature: 1.150000 Total energy: -397.299752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.002392 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.098 local terms energy: -126.049018 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -243.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367308 (E_RNA) where: Base-Base interactions energy: -142.041 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.772 local terms energy: -109.553902 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -206.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.675256 (E_RNA) where: Base-Base interactions energy: -103.062 where: short stacking energy: -55.286 Base-Backbone interact. energy: -0.203 local terms energy: -108.410449 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -254.902375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.401942 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.380 local terms energy: -117.260969 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -175.411673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.411673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.810535 (E_RNA) where: Base-Base interactions energy: -90.381 where: short stacking energy: -51.247 Base-Backbone interact. energy: -1.800 local terms energy: -89.630296 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -478.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262923 (E_RNA) where: Base-Base interactions energy: -339.782 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.067 local terms energy: -154.414372 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 15.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -458.773370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789709 (E_RNA) where: Base-Base interactions energy: -327.507 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.102 local terms energy: -149.181062 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 18.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -449.683251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840948 (E_RNA) where: Base-Base interactions energy: -316.300 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.328 local terms energy: -148.970077 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -408.257466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.257466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040490 (E_RNA) where: Base-Base interactions energy: -290.433 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.788 local terms energy: -131.819504 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 14.783 (S_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: 376 Temperature: 1.100000 Total energy: -430.623772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.623772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154608 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.931 local terms energy: -126.758103 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 17.531 (S_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: 376 Temperature: 1.150000 Total energy: -375.323074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.323074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.476835 (E_RNA) where: Base-Base interactions energy: -256.866 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.585 local terms energy: -130.026169 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 12.154 (S_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: 376 Temperature: 1.200000 Total energy: -271.663003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.916893 (E_RNA) where: Base-Base interactions energy: -172.798 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.602 local terms energy: -103.516660 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -208.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836710 (E_RNA) where: Base-Base interactions energy: -121.941 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.837 local terms energy: -95.058863 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -224.303354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.303354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.876783 (E_RNA) where: Base-Base interactions energy: -142.909 where: short stacking energy: -67.728 Base-Backbone interact. energy: -0.447 local terms energy: -87.520924 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -150.922966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.922966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.802544 (E_RNA) where: Base-Base interactions energy: -66.086 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.265 local terms energy: -94.451734 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -482.217920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.217920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.582245 (E_RNA) where: Base-Base interactions energy: -348.203 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.088 local terms energy: -150.291507 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -447.041673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.041673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.218467 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.337 local terms energy: -147.405886 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 15.177 (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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -454.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995722 (E_RNA) where: Base-Base interactions energy: -322.856 where: short stacking energy: -137.601 Base-Backbone interact. energy: 0.164 local terms energy: -151.303356 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 19.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -447.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505152 (E_RNA) where: Base-Base interactions energy: -322.873 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.730 local terms energy: -139.902658 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 15.586 (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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -428.908218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229761 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.446 local terms energy: -140.208511 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -399.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782723 (E_RNA) where: Base-Base interactions energy: -274.395 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.453 local terms energy: -138.934052 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 13.827 (S_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: 377 Temperature: 1.200000 Total energy: -289.698400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.918878 (E_RNA) where: Base-Base interactions energy: -192.206 where: short stacking energy: -89.920 Base-Backbone interact. energy: -1.121 local terms energy: -104.592468 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -244.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.109576 (E_RNA) where: Base-Base interactions energy: -147.214 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.144 local terms energy: -105.752200 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -177.019238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.019238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.774765 (E_RNA) where: Base-Base interactions energy: -112.644 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.225 local terms energy: -69.905920 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -150.365519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.365519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.768725 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -49.389 Base-Backbone interact. energy: 1.675 local terms energy: -90.907572 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 9.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -469.621175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402643 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.023 local terms energy: -153.460724 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 18.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -454.331423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.978354 (E_RNA) where: Base-Base interactions energy: -309.831 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.793 local terms energy: -155.354392 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 11.647 (S_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: 378 Temperature: 1.000000 Total energy: -456.495398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.495398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581948 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.020 local terms energy: -137.805719 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 14.087 (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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -454.774968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.378601 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.268 local terms energy: -149.796470 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 16.604 (S_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: 1.100000 Total energy: -430.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167632 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.133 local terms energy: -141.333343 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 15.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -373.224039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780820 (E_RNA) where: Base-Base interactions energy: -262.013 where: short stacking energy: -104.665 Base-Backbone interact. energy: -1.099 local terms energy: -124.515974 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 11.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -304.389445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.389445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.819451 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -88.672 Base-Backbone interact. energy: -1.133 local terms energy: -118.141255 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -227.209351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.209351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.495448 (E_RNA) where: Base-Base interactions energy: -127.197 where: short stacking energy: -57.604 Base-Backbone interact. energy: -1.053 local terms energy: -106.461339 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -149.518351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.518351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.571394 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.429 local terms energy: -83.207458 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -164.051483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.051483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.309648 (E_RNA) where: Base-Base interactions energy: -91.680 where: short stacking energy: -53.265 Base-Backbone interact. energy: -1.910 local terms energy: -84.718938 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -476.830592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.830592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.923961 (E_RNA) where: Base-Base interactions energy: -338.749 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.006 local terms energy: -155.013602 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 16.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -467.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154485 (E_RNA) where: Base-Base interactions energy: -331.124 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.023 local terms energy: -152.006832 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 15.841 (S_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: 379 Temperature: 1.000000 Total energy: -441.385708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.385708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.912993 (E_RNA) where: Base-Base interactions energy: -311.421 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.865 local terms energy: -142.626484 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 13.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -430.112446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.737901 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.179 local terms energy: -140.439970 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -443.816046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694403 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.026 local terms energy: -141.780810 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 17.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -374.407652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.407652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.806802 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -108.919 Base-Backbone interact. energy: 0.296 local terms energy: -118.962250 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 12.399 (S_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: 379 Temperature: 1.200000 Total energy: -303.176563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.176563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.139906 (E_RNA) where: Base-Base interactions energy: -199.059 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.532 local terms energy: -110.548738 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -243.449412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.449412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.981185 (E_RNA) where: Base-Base interactions energy: -154.474 where: short stacking energy: -66.544 Base-Backbone interact. energy: -1.398 local terms energy: -98.404302 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -162.818741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.818741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.419036 (E_RNA) where: Base-Base interactions energy: -99.775 where: short stacking energy: -50.688 Base-Backbone interact. energy: 1.828 local terms energy: -81.472321 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -159.636906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.636906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232044 (E_RNA) where: Base-Base interactions energy: -87.814 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.619 local terms energy: -78.799314 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 7.595 (S_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: 380 Temperature: 0.900000 Total energy: -471.527803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.527803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118941 (E_RNA) where: Base-Base interactions energy: -338.199 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.058 local terms energy: -149.152777 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 15.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -472.329031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157005 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.022 local terms energy: -147.457552 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 16.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -434.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.652546 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -129.301 Base-Backbone interact. energy: -0.022 local terms energy: -153.553742 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -430.649811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.649811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.238798 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -124.556 Base-Backbone interact. energy: -1.147 local terms energy: -136.962717 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 11.589 (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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -433.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.748795 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.031 local terms energy: -141.804670 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 18.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -410.838346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.372199 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.180 local terms energy: -141.323837 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 12.534 (S_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: 1.200000 Total energy: -259.504786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.504786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.829325 (E_RNA) where: Base-Base interactions energy: -155.182 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.053 local terms energy: -113.593640 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -233.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696698 (E_RNA) where: Base-Base interactions energy: -147.998 where: short stacking energy: -70.799 Base-Backbone interact. energy: 0.401 local terms energy: -92.099492 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -171.617323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.617323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712130 (E_RNA) where: Base-Base interactions energy: -94.758 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.080 local terms energy: -87.874410 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -123.920840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.920840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.334227 (E_RNA) where: Base-Base interactions energy: -54.546 where: short stacking energy: -39.707 Base-Backbone interact. energy: -1.460 local terms energy: -84.328863 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 3.215 Dist. restrs. and SS energy: 16.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -473.364538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.419462 (E_RNA) where: Base-Base interactions energy: -339.427 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.032 local terms energy: -146.960873 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 13.055 (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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -450.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.759706 (E_RNA) where: Base-Base interactions energy: -313.850 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.340 local terms energy: -148.793026 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -447.509732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.785780 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.084 local terms energy: -140.177120 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 17.276 (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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -445.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.953309 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.016 local terms energy: -145.484152 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 13.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -424.632374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.632374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.480171 (E_RNA) where: Base-Base interactions energy: -305.619 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.391 local terms energy: -137.470819 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 18.848 (S_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: 381 Temperature: 1.150000 Total energy: -407.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.587158 (E_RNA) where: Base-Base interactions energy: -289.270 where: short stacking energy: -119.591 Base-Backbone interact. energy: 0.325 local terms energy: -139.194187 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 18.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -259.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181599 (E_RNA) where: Base-Base interactions energy: -157.704 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.895 local terms energy: -111.582888 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 10.513 (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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -216.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.149435 (E_RNA) where: Base-Base interactions energy: -128.115 where: short stacking energy: -69.608 Base-Backbone interact. energy: -2.120 local terms energy: -95.914475 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -233.415620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.415620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.097144 (E_RNA) where: Base-Base interactions energy: -150.272 where: short stacking energy: -66.976 Base-Backbone interact. energy: 0.586 local terms energy: -88.411195 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -194.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.917180 (E_RNA) where: Base-Base interactions energy: -123.872 where: short stacking energy: -63.752 Base-Backbone interact. energy: 0.758 local terms energy: -85.803300 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -468.242322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.242322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.292826 (E_RNA) where: Base-Base interactions energy: -323.383 where: short stacking energy: -135.410 Base-Backbone interact. energy: 1.661 local terms energy: -157.657527 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -471.254287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.254287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.761951 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.013 local terms energy: -152.969820 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 16.508 (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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -449.455691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269754 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.059 local terms energy: -150.986805 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -447.861055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.861055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345998 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.091 local terms energy: -141.154796 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 16.485 (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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -426.253879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.253879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.303263 (E_RNA) where: Base-Base interactions energy: -297.822 where: short stacking energy: -126.294 Base-Backbone interact. energy: 0.328 local terms energy: -144.809234 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -386.746331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021734 (E_RNA) where: Base-Base interactions energy: -277.742 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.661 local terms energy: -128.217951 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 17.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -291.613171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.613171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.396036 (E_RNA) where: Base-Base interactions energy: -187.151 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.362 local terms energy: -112.882762 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 8.783 (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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -221.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.175668 (E_RNA) where: Base-Base interactions energy: -125.677 where: short stacking energy: -73.706 Base-Backbone interact. energy: -1.315 local terms energy: -102.183648 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -201.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.632341 (E_RNA) where: Base-Base interactions energy: -123.760 where: short stacking energy: -56.932 Base-Backbone interact. energy: 3.767 local terms energy: -85.639916 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -186.744251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.744251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.128377 (E_RNA) where: Base-Base interactions energy: -116.816 where: short stacking energy: -47.667 Base-Backbone interact. energy: -2.691 local terms energy: -72.621703 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -462.219703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.219703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285801 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.354 local terms energy: -142.597549 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 11.066 (S_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: 383 Temperature: 0.950000 Total energy: -458.021769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.021769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.244683 (E_RNA) where: Base-Base interactions energy: -327.138 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.375 local terms energy: -148.731608 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -446.883839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.883839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.798585 (E_RNA) where: Base-Base interactions energy: -315.291 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.433 local terms energy: -148.074375 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 16.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -426.680384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.680384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.485120 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.200 local terms energy: -133.990606 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 18.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -445.917198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.917198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034402 (E_RNA) where: Base-Base interactions energy: -316.914 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.407 local terms energy: -144.920601 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -395.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.198752 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.556 local terms energy: -130.422994 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -297.312907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.312907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.453907 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.584 local terms energy: -104.624904 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -205.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.194520 (E_RNA) where: Base-Base interactions energy: -108.174 where: short stacking energy: -55.232 Base-Backbone interact. energy: -1.101 local terms energy: -102.919720 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -229.622820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.622820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789571 (E_RNA) where: Base-Base interactions energy: -139.754 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.539 local terms energy: -101.496581 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -231.360113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.360113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.770378 (E_RNA) where: Base-Base interactions energy: -145.182 where: short stacking energy: -71.231 Base-Backbone interact. energy: 3.605 local terms energy: -98.192691 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 8.410 (S_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: 384 Temperature: 0.900000 Total energy: -484.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275981 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -144.967 Base-Backbone interact. energy: -1.164 local terms energy: -155.437844 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 18.273 (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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -440.472930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.472930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.852697 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.034 local terms energy: -144.272008 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -422.476656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.476656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.668439 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.699 local terms energy: -151.327914 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 14.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -434.557584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.557584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826187 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.499 local terms energy: -141.924476 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 16.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -435.893383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.893383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.882756 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.960 local terms energy: -127.385269 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 18.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -393.280591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.280591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831918 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.466 local terms energy: -128.628127 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 14.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -273.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.124812 (E_RNA) where: Base-Base interactions energy: -178.231 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.096 local terms energy: -102.798382 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 7.549 (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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -199.227952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.227952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.338558 (E_RNA) where: Base-Base interactions energy: -100.482 where: short stacking energy: -46.675 Base-Backbone interact. energy: -1.149 local terms energy: -105.490446 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -243.106424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.106424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.320463 (E_RNA) where: Base-Base interactions energy: -155.847 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.324 local terms energy: -98.149072 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -187.488918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.488918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.966149 (E_RNA) where: Base-Base interactions energy: -96.232 where: short stacking energy: -49.130 Base-Backbone interact. energy: -0.765 local terms energy: -103.969872 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 13.477 (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: 385 Temperature: 0.900000 Total energy: -474.805944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.378079 (E_RNA) where: Base-Base interactions energy: -329.352 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.004 local terms energy: -162.021476 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 16.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -444.693679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.476400 (E_RNA) where: Base-Base interactions energy: -310.405 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.221 local terms energy: -142.850862 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -437.582789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412643 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.417 local terms energy: -145.605676 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -448.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824978 (E_RNA) where: Base-Base interactions energy: -333.202 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.147 local terms energy: -137.894058 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -424.534680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.364024 (E_RNA) where: Base-Base interactions energy: -296.910 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.715 local terms energy: -144.739224 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 17.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -417.269313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.269313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.089339 (E_RNA) where: Base-Base interactions energy: -299.689 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.864 local terms energy: -130.536339 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 13.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -253.608851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.608851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139212 (E_RNA) where: Base-Base interactions energy: -155.038 where: short stacking energy: -50.263 Base-Backbone interact. energy: -1.109 local terms energy: -113.992514 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -235.368208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.894669 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -58.517 Base-Backbone interact. energy: -1.574 local terms energy: -87.807906 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -163.585130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.585130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.746452 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -45.019 Base-Backbone interact. energy: -2.664 local terms energy: -74.091080 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 15.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -178.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433072 (E_RNA) where: Base-Base interactions energy: -120.435 where: short stacking energy: -51.652 Base-Backbone interact. energy: -0.670 local terms energy: -74.327882 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -457.086875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.707730 (E_RNA) where: Base-Base interactions energy: -318.001 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.204 local terms energy: -152.503014 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 13.621 (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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -476.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749922 (E_RNA) where: Base-Base interactions energy: -334.633 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.114390 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 15.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -460.434097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624257 (E_RNA) where: Base-Base interactions energy: -331.268 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.328 local terms energy: -145.349435 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -422.212181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.125846 (E_RNA) where: Base-Base interactions energy: -296.817 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.086 local terms energy: -139.222062 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -432.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.864646 (E_RNA) where: Base-Base interactions energy: -307.275 where: short stacking energy: -139.153 Base-Backbone interact. energy: -0.025 local terms energy: -138.565347 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -392.483556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.483556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.093612 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.053 local terms energy: -130.154137 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 14.610 (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: 386 Temperature: 1.200000 Total energy: -265.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.698614 (E_RNA) where: Base-Base interactions energy: -173.566 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.095 local terms energy: -110.037936 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -250.670316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.265678 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.257 local terms energy: -106.723704 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -182.351311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.351311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.017598 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -43.919 Base-Backbone interact. energy: 1.646 local terms energy: -95.034897 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -149.481727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.481727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.391382 (E_RNA) where: Base-Base interactions energy: -77.405 where: short stacking energy: -40.573 Base-Backbone interact. energy: -3.111 local terms energy: -83.875525 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 14.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -455.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.759886 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -132.155 Base-Backbone interact. energy: -1.170 local terms energy: -147.489723 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -461.270069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962401 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.060 local terms energy: -152.891512 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 16.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -458.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.781806 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.016 local terms energy: -155.307876 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 17.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -439.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.280295 (E_RNA) where: Base-Base interactions energy: -300.129 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.565 local terms energy: -151.586307 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 13.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -415.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613859 (E_RNA) where: Base-Base interactions energy: -297.025 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.909 local terms energy: -127.679362 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -401.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.714828 (E_RNA) where: Base-Base interactions energy: -282.214 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.474 local terms energy: -131.026751 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -264.528024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.528024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.518723 (E_RNA) where: Base-Base interactions energy: -171.240 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.209 local terms energy: -105.070596 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 11.991 (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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -262.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.492201 (E_RNA) where: Base-Base interactions energy: -166.468 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.413 local terms energy: -106.611903 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -237.885124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.885124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.081677 (E_RNA) where: Base-Base interactions energy: -149.042 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.524 local terms energy: -100.516157 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -191.571587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.571587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.529808 (E_RNA) where: Base-Base interactions energy: -116.796 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.795 local terms energy: -88.530770 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -484.815767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.815767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.444640 (E_RNA) where: Base-Base interactions energy: -343.875 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.573 local terms energy: -158.996839 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 18.629 (S_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: 388 Temperature: 0.950000 Total energy: -465.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822584 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.352 local terms energy: -149.405687 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 14.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -458.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590673 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.047 local terms energy: -144.530023 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -429.931230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.931230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.144465 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.166 local terms energy: -136.600455 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -419.128371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.128371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.923727 (E_RNA) where: Base-Base interactions energy: -299.888 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.556 local terms energy: -136.479866 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 17.795 (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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -391.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.493979 (E_RNA) where: Base-Base interactions energy: -286.056 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.951 local terms energy: -121.487137 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 16.723 (S_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: 388 Temperature: 1.200000 Total energy: -276.588709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.813156 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.711 local terms energy: -102.606941 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -271.833586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.037376 (E_RNA) where: Base-Base interactions energy: -171.502 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.139 local terms energy: -112.396447 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -202.594487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.594487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.659527 (E_RNA) where: Base-Base interactions energy: -98.382 where: short stacking energy: -58.902 Base-Backbone interact. energy: -1.386 local terms energy: -110.891448 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -199.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033358 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -60.324 Base-Backbone interact. energy: 2.159 local terms energy: -87.357542 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -480.243963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.499012 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.575 local terms energy: -166.248583 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 20.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -472.692420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.692420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.615430 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.442 local terms energy: -155.521980 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 16.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -455.488014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862382 (E_RNA) where: Base-Base interactions energy: -322.195 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.114 local terms energy: -149.621304 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -427.363480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.363480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.503558 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.029 local terms energy: -133.180487 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 14.140 (S_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: 1.100000 Total energy: -419.611073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.611073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.583207 (E_RNA) where: Base-Base interactions energy: -293.390 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.067 local terms energy: -139.126953 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -423.229922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.229922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724590 (E_RNA) where: Base-Base interactions energy: -303.180 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.118 local terms energy: -132.426574 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -320.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.274021 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -95.349 Base-Backbone interact. energy: 0.165 local terms energy: -123.003135 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -301.556919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.637881 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -93.933 Base-Backbone interact. energy: 1.693 local terms energy: -105.144859 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 13.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -185.095206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.095206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.945813 (E_RNA) where: Base-Base interactions energy: -104.634 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.480 local terms energy: -99.064900 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 18.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -176.477697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.477697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.515969 (E_RNA) where: Base-Base interactions energy: -101.719 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.038 local terms energy: -80.759236 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 6.038 (S_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: 390 Temperature: 0.900000 Total energy: -481.966717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.966717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074250 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.465103 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 19.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -471.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901640 (E_RNA) where: Base-Base interactions energy: -332.192 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.286 local terms energy: -154.424187 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 15.299 (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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -454.839255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.588061 (E_RNA) where: Base-Base interactions energy: -312.467 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.685 local terms energy: -154.436666 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 12.749 (S_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: 1.050000 Total energy: -437.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047723 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.182 local terms energy: -148.708272 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 17.894 (S_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: 390 Temperature: 1.100000 Total energy: -431.579545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.579545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.586388 (E_RNA) where: Base-Base interactions energy: -307.124 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.291 local terms energy: -134.171434 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -413.124252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.124252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633970 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.437 local terms energy: -126.133627 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -305.200623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513207 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -89.123 Base-Backbone interact. energy: 1.161 local terms energy: -99.535117 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 13.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -261.597196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378865 (E_RNA) where: Base-Base interactions energy: -184.731 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.600 local terms energy: -89.047927 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -152.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.264470 (E_RNA) where: Base-Base interactions energy: -77.534 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.366 local terms energy: -84.364433 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -195.155466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.155466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.339916 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -47.300 Base-Backbone interact. energy: -1.056 local terms energy: -83.460440 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 11.184 (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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -474.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.755255 (E_RNA) where: Base-Base interactions energy: -325.704 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.027 local terms energy: -161.207243 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -454.983851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323110 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.392 local terms energy: -147.202882 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -447.182270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517719 (E_RNA) where: Base-Base interactions energy: -311.216 where: short stacking energy: -128.330 Base-Backbone interact. energy: 0.211 local terms energy: -154.512023 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 18.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -438.468979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.592793 (E_RNA) where: Base-Base interactions energy: -319.567 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.056 local terms energy: -136.341095 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 16.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -421.527402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.527402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.370080 (E_RNA) where: Base-Base interactions energy: -288.108 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.620 local terms energy: -145.642382 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 12.843 (S_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: 1.150000 Total energy: -415.961594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.961594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.665073 (E_RNA) where: Base-Base interactions energy: -301.371 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.274 local terms energy: -127.811930 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -320.019724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.670977 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -82.357 Base-Backbone interact. energy: -1.178 local terms energy: -104.503425 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -217.567398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100296 (E_RNA) where: Base-Base interactions energy: -134.570 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.228 local terms energy: -95.302632 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 12.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -259.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.355974 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -86.637 Base-Backbone interact. energy: 4.380 local terms energy: -96.762126 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -129.896817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.896817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.986320 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -33.351 Base-Backbone interact. energy: 5.169 local terms energy: -90.398759 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 11.090 (S_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: 392 Temperature: 0.900000 Total energy: -482.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970217 (E_RNA) where: Base-Base interactions energy: -339.321 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.029 local terms energy: -161.806537 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 18.110 (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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -456.705282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.705282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.867309 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.061 local terms energy: -155.107956 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 15.162 (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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -453.189958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678679 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.002 local terms energy: -153.266024 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -452.355098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.355098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.294110 (E_RNA) where: Base-Base interactions energy: -318.004 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.020 local terms energy: -148.270263 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -412.631956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.631956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480781 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.012 local terms energy: -129.706539 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 14.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -407.424109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.424109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800560 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -125.929 Base-Backbone interact. energy: 0.729 local terms energy: -130.364343 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -258.666531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.666531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.652431 (E_RNA) where: Base-Base interactions energy: -163.277 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.536 local terms energy: -102.839841 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -261.357550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.357550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.438774 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.274 local terms energy: -86.011214 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -232.566578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004165 (E_RNA) where: Base-Base interactions energy: -137.581 where: short stacking energy: -77.088 Base-Backbone interact. energy: 0.104 local terms energy: -101.527116 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -151.210200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.210200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.315872 (E_RNA) where: Base-Base interactions energy: -78.297 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.979 local terms energy: -92.040124 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 20.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -477.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506360 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.175 local terms energy: -156.370604 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -463.328144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.328144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094984 (E_RNA) where: Base-Base interactions energy: -320.918 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.160 local terms energy: -161.016969 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 18.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -431.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.666519 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.241 local terms energy: -147.454321 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 17.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -452.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391377 (E_RNA) where: Base-Base interactions energy: -327.191 where: short stacking energy: -146.619 Base-Backbone interact. energy: 0.446 local terms energy: -144.646394 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 19.138 (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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -423.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.142885 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -125.147 Base-Backbone interact. energy: 1.147 local terms energy: -144.153097 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 17.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -429.062548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.062548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.965910 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.303 local terms energy: -135.871583 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 12.903 (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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -257.952631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.054638 (E_RNA) where: Base-Base interactions energy: -156.668 where: short stacking energy: -74.952 Base-Backbone interact. energy: -1.080 local terms energy: -105.353999 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -257.904926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.784271 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.410 local terms energy: -107.263674 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -138.404527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.404527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838964 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.946 local terms energy: -88.358629 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -125.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.292637 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.310 local terms energy: -85.530597 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 11.316 (S_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: 394 Temperature: 0.900000 Total energy: -479.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559489 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.666 local terms energy: -161.383916 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 14.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -459.548864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.548864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563154 (E_RNA) where: Base-Base interactions energy: -314.128 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.645 local terms energy: -154.789640 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -449.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219241 (E_RNA) where: Base-Base interactions energy: -327.053 where: short stacking energy: -131.349 Base-Backbone interact. energy: 0.353 local terms energy: -143.519368 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 20.377 (S_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: 394 Temperature: 1.050000 Total energy: -432.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.409313 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.088 local terms energy: -143.335936 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -431.064013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.064013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711423 (E_RNA) where: Base-Base interactions energy: -306.015 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.710 local terms energy: -137.295618 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 12.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -416.095632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.528401 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.068 local terms energy: -129.699736 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -284.509955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.509955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.478000 (E_RNA) where: Base-Base interactions energy: -177.900 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.764 local terms energy: -112.813778 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -191.933161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.459877 (E_RNA) where: Base-Base interactions energy: -109.815 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.015 local terms energy: -93.630158 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 11.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -165.816010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.816010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273042 (E_RNA) where: Base-Base interactions energy: -93.933 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.585 local terms energy: -84.340248 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -171.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.705284 (E_RNA) where: Base-Base interactions energy: -82.729 where: short stacking energy: -46.107 Base-Backbone interact. energy: -0.304 local terms energy: -96.671789 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -486.065513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089258 (E_RNA) where: Base-Base interactions energy: -336.657 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.002 local terms energy: -169.755677 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 20.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -454.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.799579 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -135.713 Base-Backbone interact. energy: 1.753 local terms energy: -159.465571 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -468.263171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107224 (E_RNA) where: Base-Base interactions energy: -329.568 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.166 local terms energy: -154.373672 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 15.844 (S_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: 395 Temperature: 1.050000 Total energy: -428.596413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.596413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.294891 (E_RNA) where: Base-Base interactions energy: -296.861 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.614 local terms energy: -146.297653 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 14.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -425.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811715 (E_RNA) where: Base-Base interactions energy: -298.377 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.136 local terms energy: -142.298100 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -418.277099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.277099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.251546 (E_RNA) where: Base-Base interactions energy: -295.058 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.736 local terms energy: -139.457610 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 16.974 (S_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: 395 Temperature: 1.200000 Total energy: -269.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.640919 (E_RNA) where: Base-Base interactions energy: -167.535 where: short stacking energy: -61.977 Base-Backbone interact. energy: 0.890 local terms energy: -109.995534 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -213.844662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.844662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.625426 (E_RNA) where: Base-Base interactions energy: -132.488 where: short stacking energy: -53.562 Base-Backbone interact. energy: 2.398 local terms energy: -91.535782 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -136.482168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.482168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.704274 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.820 local terms energy: -85.922580 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -139.859054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.859054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.386782 (E_RNA) where: Base-Base interactions energy: -64.226 where: short stacking energy: -39.850 Base-Backbone interact. energy: 0.812 local terms energy: -84.973045 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -461.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.997246 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.022 local terms energy: -153.205045 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 14.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -463.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961130 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.015 local terms energy: -151.527621 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 16.100 (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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -456.960553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184100 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.284 local terms energy: -149.536054 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 15.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -423.977211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.977211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.384674 (E_RNA) where: Base-Base interactions energy: -310.861 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.087 local terms energy: -126.540618 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 13.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -425.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.991807 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.811 local terms energy: -133.648230 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 18.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -397.897227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.711395 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.244 local terms energy: -129.811310 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -276.280497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.280497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.859367 (E_RNA) where: Base-Base interactions energy: -187.456 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.926 local terms energy: -96.256422 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -231.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.969292 (E_RNA) where: Base-Base interactions energy: -146.884 where: short stacking energy: -70.525 Base-Backbone interact. energy: -1.564 local terms energy: -94.547831 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -147.190675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.190675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.585827 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.413 local terms energy: -85.197432 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -131.808356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.808356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.534517 (E_RNA) where: Base-Base interactions energy: -55.150 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.227 local terms energy: -84.157316 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 7.726 (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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -458.515555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.515555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.123345 (E_RNA) where: Base-Base interactions energy: -314.384 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.314 local terms energy: -158.425305 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 14.608 (S_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: 397 Temperature: 0.950000 Total energy: -470.191032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788941 (E_RNA) where: Base-Base interactions energy: -335.290 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.125 local terms energy: -152.373880 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 17.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -443.193656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.193656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707911 (E_RNA) where: Base-Base interactions energy: -313.986 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.496 local terms energy: -147.225622 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 18.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -425.248602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.248602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.679134 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.087 local terms energy: -139.931295 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 12.431 (S_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: 397 Temperature: 1.100000 Total energy: -403.391405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.391405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.222636 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -115.184 Base-Backbone interact. energy: 0.072 local terms energy: -130.710322 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 10.831 (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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -403.824252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.134247 (E_RNA) where: Base-Base interactions energy: -283.532 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.333 local terms energy: -133.269455 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -288.705574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.403038 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.422 local terms energy: -104.215860 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -253.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830386 (E_RNA) where: Base-Base interactions energy: -164.305 where: short stacking energy: -73.578 Base-Backbone interact. energy: 0.451 local terms energy: -102.976411 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 12.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -162.470054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.470054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.986569 (E_RNA) where: Base-Base interactions energy: -91.133 where: short stacking energy: -52.152 Base-Backbone interact. energy: 0.385 local terms energy: -84.238697 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 12.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -134.258806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.258806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.612677 (E_RNA) where: Base-Base interactions energy: -62.005 where: short stacking energy: -32.766 Base-Backbone interact. energy: -1.548 local terms energy: -79.059346 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -468.793276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.793276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795016 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.444 local terms energy: -155.372024 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -438.146058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.212128 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.780 local terms energy: -139.330772 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -440.767933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.767933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.712396 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.027 local terms energy: -142.335444 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -446.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.389010 (E_RNA) where: Base-Base interactions energy: -316.012 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.271 local terms energy: -148.105540 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 17.624 (S_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: 398 Temperature: 1.100000 Total energy: -424.473308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855746 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.004 local terms energy: -131.511688 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 14.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -413.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.365486 (E_RNA) where: Base-Base interactions energy: -290.298 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.326 local terms energy: -136.741724 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 14.180 (S_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: 398 Temperature: 1.200000 Total energy: -264.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042022 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -66.289 Base-Backbone interact. energy: -0.174 local terms energy: -102.317684 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -294.065715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112758 (E_RNA) where: Base-Base interactions energy: -202.333 where: short stacking energy: -86.143 Base-Backbone interact. energy: 0.693 local terms energy: -103.472162 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -145.981139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.981139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.577211 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.446 local terms energy: -86.056784 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -150.251163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.251163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.575392 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -45.590 Base-Backbone interact. energy: -0.314 local terms energy: -89.845747 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -476.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820837 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.016 local terms energy: -153.176329 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 18.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -458.682200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138020 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -144.362 Base-Backbone interact. energy: -0.010 local terms energy: -156.024040 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -443.392366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343516 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.706 local terms energy: -143.111606 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 11.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -453.666682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.666682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568873 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -143.220 Base-Backbone interact. energy: 0.025 local terms energy: -154.641640 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 16.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -421.597566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.597566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.362499 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.201 local terms energy: -143.001419 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -383.734319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.394498 (E_RNA) where: Base-Base interactions energy: -282.885 where: short stacking energy: -121.067 Base-Backbone interact. energy: 0.690 local terms energy: -117.316663 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 15.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -287.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144579 (E_RNA) where: Base-Base interactions energy: -185.162 where: short stacking energy: -65.886 Base-Backbone interact. energy: -0.953 local terms energy: -118.028937 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 17.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -286.978337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.978337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595868 (E_RNA) where: Base-Base interactions energy: -197.513 where: short stacking energy: -80.274 Base-Backbone interact. energy: 1.425 local terms energy: -103.127739 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -147.890886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.890886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.067090 (E_RNA) where: Base-Base interactions energy: -73.895 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.248 local terms energy: -92.924031 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 19.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -155.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.075187 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.796 local terms energy: -87.410238 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 10.842 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -459.759732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.759732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399254 (E_RNA) where: Base-Base interactions energy: -332.411 where: short stacking energy: -147.537 Base-Backbone interact. energy: -1.160 local terms energy: -143.828840 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 17.640 (S_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: 400 Temperature: 0.950000 Total energy: -479.839512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826579 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.313 local terms energy: -158.874059 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 19.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -463.129341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.129341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.613985 (E_RNA) where: Base-Base interactions energy: -332.069 where: short stacking energy: -145.841 Base-Backbone interact. energy: 0.151 local terms energy: -148.695393 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -435.109766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.109766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.771032 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.036 local terms energy: -153.431291 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 16.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -410.897873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.897873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.259382 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.028 local terms energy: -133.694540 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 12.362 (S_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: 400 Temperature: 1.150000 Total energy: -401.596690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.596690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.491819 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -125.398 Base-Backbone interact. energy: 1.290 local terms energy: -118.920456 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -293.108111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.108111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.978346 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -89.896 Base-Backbone interact. energy: 0.365 local terms energy: -105.884052 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -279.728639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.919480 (E_RNA) where: Base-Base interactions energy: -180.233 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.410 local terms energy: -110.276109 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 11.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -155.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.401536 (E_RNA) where: Base-Base interactions energy: -82.316 where: short stacking energy: -34.947 Base-Backbone interact. energy: 1.236 local terms energy: -89.321498 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -141.191624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.975532 (E_RNA) where: Base-Base interactions energy: -69.764 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.383 local terms energy: -83.828434 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -454.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.162925 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.005 local terms energy: -154.385755 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 15.687 (S_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: 401 Temperature: 0.950000 Total energy: -459.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.565917 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.408 local terms energy: -149.500400 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -456.259986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.045536 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.344 local terms energy: -140.082656 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 18.786 (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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -437.408956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.408956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.841919 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.090 local terms energy: -146.576987 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 12.433 (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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -439.262637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.262637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.187374 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.357 local terms energy: -140.799590 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -414.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786790 (E_RNA) where: Base-Base interactions energy: -294.244 where: short stacking energy: -119.496 Base-Backbone interact. energy: -1.055 local terms energy: -130.488340 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -284.579193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873752 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.548 local terms energy: -108.114885 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -283.260175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.260175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.022685 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.006 local terms energy: -120.503615 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -26.068 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -134.647902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.647902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.346629 (E_RNA) where: Base-Base interactions energy: -63.469 where: short stacking energy: -38.597 Base-Backbone interact. energy: -0.519 local terms energy: -77.358487 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -134.509987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.307485 (E_RNA) where: Base-Base interactions energy: -57.785 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.851 local terms energy: -90.499979 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 12.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -449.238625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.238625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933543 (E_RNA) where: Base-Base interactions energy: -311.931 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.178 local terms energy: -151.824572 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 14.695 (S_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: 402 Temperature: 0.950000 Total energy: -467.800761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011097 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.252 local terms energy: -154.554795 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 14.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -446.969307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.969307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.198332 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.011 local terms energy: -147.766097 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 14.229 (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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -453.935082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.935082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.599595 (E_RNA) where: Base-Base interactions energy: -325.328 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.006 local terms energy: -148.265488 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 19.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -414.845908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.845908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.527372 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.570 local terms energy: -126.289550 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 13.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -417.539229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.539229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.193399 (E_RNA) where: Base-Base interactions energy: -299.277 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.002 local terms energy: -129.914258 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -271.353846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584756 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -76.538 Base-Backbone interact. energy: -1.025 local terms energy: -112.933789 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 12.231 (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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -283.551203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.551203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.130223 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -100.876 Base-Backbone interact. energy: -1.002 local terms energy: -105.882268 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -149.805335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.805335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.550996 (E_RNA) where: Base-Base interactions energy: -79.718 where: short stacking energy: -43.856 Base-Backbone interact. energy: -1.425 local terms energy: -81.407618 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -129.599133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.599133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.633513 (E_RNA) where: Base-Base interactions energy: -56.086 where: short stacking energy: -25.177 Base-Backbone interact. energy: -0.482 local terms energy: -85.066022 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: 5.525 Dist. restrs. and SS energy: 12.034 (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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -456.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.733572 (E_RNA) where: Base-Base interactions energy: -319.300 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.693 local terms energy: -152.118265 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -452.190609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.190609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223699 (E_RNA) where: Base-Base interactions energy: -311.518 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.606 local terms energy: -156.312353 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 15.033 (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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -441.363720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.363720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.110868 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.027 local terms energy: -138.377275 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 15.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -446.925746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474176 (E_RNA) where: Base-Base interactions energy: -320.438 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.014 local terms energy: -146.022901 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -408.484699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.484699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.007215 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.563 local terms energy: -136.860117 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 13.523 (S_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: 403 Temperature: 1.150000 Total energy: -408.465906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.465906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.005243 (E_RNA) where: Base-Base interactions energy: -291.312 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.042 local terms energy: -132.650732 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -291.953670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.953670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898219 (E_RNA) where: Base-Base interactions energy: -190.759 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.029 local terms energy: -114.109834 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 12.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -269.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.648450 (E_RNA) where: Base-Base interactions energy: -185.322 where: short stacking energy: -87.072 Base-Backbone interact. energy: 3.486 local terms energy: -93.811927 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -188.806386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.806386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.204850 (E_RNA) where: Base-Base interactions energy: -118.371 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.330 local terms energy: -80.503762 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -112.828921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.828921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.900201 (E_RNA) where: Base-Base interactions energy: -55.393 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.773 local terms energy: -72.734608 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 16.071 (S_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: -449.694956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.694956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677803 (E_RNA) where: Base-Base interactions energy: -322.039 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.564 local terms energy: -145.074322 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 17.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -452.545221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113127 (E_RNA) where: Base-Base interactions energy: -318.838 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.068 local terms energy: -150.489296 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 15.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -467.014107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.014107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637575 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.005 local terms energy: -154.054835 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -437.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.938080 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.797 local terms energy: -138.405695 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 11.677 (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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -432.917346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.917346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456316 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -140.296 Base-Backbone interact. energy: -1.024 local terms energy: -136.267204 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -432.896849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.896849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.861620 (E_RNA) where: Base-Base interactions energy: -309.106 where: short stacking energy: -132.734 Base-Backbone interact. energy: 1.436 local terms energy: -141.191188 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 15.965 (S_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: 404 Temperature: 1.200000 Total energy: -299.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371370 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.231 local terms energy: -121.885071 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -304.781221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.781221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.725632 (E_RNA) where: Base-Base interactions energy: -208.102 where: short stacking energy: -99.386 Base-Backbone interact. energy: -0.309 local terms energy: -107.314905 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -138.511333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.511333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.226954 (E_RNA) where: Base-Base interactions energy: -59.604 where: short stacking energy: -32.619 Base-Backbone interact. energy: 1.510 local terms energy: -89.295361 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -120.112088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.112088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437803 (E_RNA) where: Base-Base interactions energy: -50.788 where: short stacking energy: -38.916 Base-Backbone interact. energy: 0.210 local terms energy: -83.859590 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 14.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -462.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.376590 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.040 local terms energy: -151.750256 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 17.212 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -457.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163066 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.027 local terms energy: -153.580479 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -448.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.979031 (E_RNA) where: Base-Base interactions energy: -311.820 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.046 local terms energy: -150.113077 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -442.475168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.298607 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.338 local terms energy: -148.851802 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -402.116101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.116101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.001857 (E_RNA) where: Base-Base interactions energy: -283.239 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.313 local terms energy: -135.450417 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 16.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -416.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.650268 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.912 local terms energy: -128.921903 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -278.810358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.810358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904097 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -76.420 Base-Backbone interact. energy: 1.912 local terms energy: -113.834340 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -307.657254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.036997 (E_RNA) where: Base-Base interactions energy: -202.619 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.384 local terms energy: -115.202838 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -159.408677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.408677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875889 (E_RNA) where: Base-Base interactions energy: -85.625 where: short stacking energy: -35.898 Base-Backbone interact. energy: 0.154 local terms energy: -84.405589 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -145.041299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.041299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.652670 (E_RNA) where: Base-Base interactions energy: -80.250 where: short stacking energy: -30.291 Base-Backbone interact. energy: -2.047 local terms energy: -78.355855 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 6.646 Dist. restrs. and SS energy: 15.611 (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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -466.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751454 (E_RNA) where: Base-Base interactions energy: -338.630 where: short stacking energy: -138.211 Base-Backbone interact. energy: 1.061 local terms energy: -143.182253 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 14.655 (S_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: 406 Temperature: 0.950000 Total energy: -469.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809092 (E_RNA) where: Base-Base interactions energy: -338.009 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.007 local terms energy: -147.792417 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 15.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -452.494034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.494034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.792382 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.360 local terms energy: -144.207713 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 13.298 (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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -437.310833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.310833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.385856 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.430 local terms energy: -146.055832 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -420.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155354 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.157 local terms energy: -133.022730 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 17.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -375.510822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.199219 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.594 local terms energy: -133.932019 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 11.688 (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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -266.284011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.284011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.393757 (E_RNA) where: Base-Base interactions energy: -157.031 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.549 local terms energy: -114.813319 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 6.110 (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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -295.802907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.802907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.387744 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.407 local terms energy: -122.313712 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -199.002188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.002188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885302 (E_RNA) where: Base-Base interactions energy: -114.207 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.347 local terms energy: -89.331417 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -146.379926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.286865 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.274 local terms energy: -85.039613 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -473.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.302172 (E_RNA) where: Base-Base interactions energy: -336.050 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.035 local terms energy: -154.217069 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 16.870 (S_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: 407 Temperature: 0.950000 Total energy: -458.700085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.700085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.115063 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.721 local terms energy: -143.624244 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -450.620312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.620312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532066 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.298 local terms energy: -152.255545 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 12.912 (S_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: 407 Temperature: 1.050000 Total energy: -427.521397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190931 (E_RNA) where: Base-Base interactions energy: -303.920 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.079 local terms energy: -139.192273 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 15.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -426.735681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.735681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.229919 (E_RNA) where: Base-Base interactions energy: -303.034 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.457 local terms energy: -139.738274 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 16.494 (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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -378.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192548 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.186 local terms energy: -131.793528 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -259.683152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.683152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.689926 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -73.710 Base-Backbone interact. energy: 0.205 local terms energy: -96.523870 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -315.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.038662 (E_RNA) where: Base-Base interactions energy: -217.501 where: short stacking energy: -97.816 Base-Backbone interact. energy: -1.614 local terms energy: -107.922808 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -169.564776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.564776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.430080 (E_RNA) where: Base-Base interactions energy: -99.147 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.173 local terms energy: -85.110716 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 14.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -152.594820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.594820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.065574 (E_RNA) where: Base-Base interactions energy: -75.475 where: short stacking energy: -43.104 Base-Backbone interact. energy: -0.570 local terms energy: -82.020089 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -487.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.862605 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -154.481 Base-Backbone interact. energy: 0.046 local terms energy: -168.540561 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -453.025794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.025794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817210 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -140.657 Base-Backbone interact. energy: 0.205 local terms energy: -146.987826 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 18.791 (S_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: 408 Temperature: 1.000000 Total energy: -442.719702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.338666 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -125.740 Base-Backbone interact. energy: 2.388 local terms energy: -145.042659 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -426.907320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.907320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.616756 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.191 local terms energy: -137.974365 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -426.898937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.881519 (E_RNA) where: Base-Base interactions energy: -304.928 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.171 local terms energy: -133.782766 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -360.442259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.442259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.037269 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.113 local terms energy: -118.633358 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 16.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -299.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.013547 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -88.094 Base-Backbone interact. energy: 0.451 local terms energy: -114.550071 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -233.959476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.959476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.053784 (E_RNA) where: Base-Base interactions energy: -138.178 where: short stacking energy: -70.580 Base-Backbone interact. energy: -0.647 local terms energy: -102.228385 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -184.665194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.665194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.239922 (E_RNA) where: Base-Base interactions energy: -94.848 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.181 local terms energy: -95.673072 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -168.360212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.360212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.856147 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -44.034 Base-Backbone interact. energy: 0.655 local terms energy: -85.185270 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -481.893560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.893560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319253 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.001 local terms energy: -161.760885 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 20.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -445.134444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.134444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.904544 (E_RNA) where: Base-Base interactions energy: -316.659 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.339 local terms energy: -140.906656 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 12.770 (S_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: 409 Temperature: 1.000000 Total energy: -450.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.669401 (E_RNA) where: Base-Base interactions energy: -316.274 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.135 local terms energy: -154.260510 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 20.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -454.394406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868622 (E_RNA) where: Base-Base interactions energy: -317.525 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.023 local terms energy: -151.319798 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 14.474 (S_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: 409 Temperature: 1.100000 Total energy: -417.267918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.267918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450362 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.558 local terms energy: -135.075776 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -382.702153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.702153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041119 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.396 local terms energy: -132.835321 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 13.339 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -276.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228848 (E_RNA) where: Base-Base interactions energy: -188.387 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.465 local terms energy: -98.376842 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -174.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.421106 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -50.126 Base-Backbone interact. energy: -0.972 local terms energy: -98.554618 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -210.078018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.529395 (E_RNA) where: Base-Base interactions energy: -106.823 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.590 local terms energy: -106.116733 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -132.955724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.049269 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.514 local terms energy: -74.393133 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 13.094 (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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -461.902202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680883 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.923 local terms energy: -141.338540 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -472.343483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396982 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.285 local terms energy: -154.098257 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 19.053 (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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -453.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193285 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.290 local terms energy: -149.606206 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 18.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -446.469019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.882146 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.081 local terms energy: -154.053468 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 16.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -409.091057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.595715 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -113.668 Base-Backbone interact. energy: 0.164 local terms energy: -136.158016 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -369.459617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.198082 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -110.345 Base-Backbone interact. energy: 0.405 local terms energy: -121.820635 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -246.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.902168 (E_RNA) where: Base-Base interactions energy: -161.859 where: short stacking energy: -69.460 Base-Backbone interact. energy: 1.268 local terms energy: -92.311744 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -178.409251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.409251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.717878 (E_RNA) where: Base-Base interactions energy: -90.506 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.269 local terms energy: -92.943409 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -159.128734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.128734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.355029 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -31.232 Base-Backbone interact. energy: -1.658 local terms energy: -92.347018 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -186.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.755230 (E_RNA) where: Base-Base interactions energy: -116.091 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.205 local terms energy: -81.458899 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 11.494 (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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -452.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.756532 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.387 local terms energy: -140.048204 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 11.408 (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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -457.228098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.228098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.929329 (E_RNA) where: Base-Base interactions energy: -320.364 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.083 local terms energy: -149.482369 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -450.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.881955 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.231 local terms energy: -153.434349 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 23.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -417.743133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.743133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.072236 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.613 local terms energy: -135.320646 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -417.240632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.240632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.839928 (E_RNA) where: Base-Base interactions energy: -298.345 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.718 local terms energy: -132.776417 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 14.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -381.994817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.048209 (E_RNA) where: Base-Base interactions energy: -276.542 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.139 local terms energy: -118.367254 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 13.053 (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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -282.379373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.379373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468841 (E_RNA) where: Base-Base interactions energy: -198.133 where: short stacking energy: -78.522 Base-Backbone interact. energy: 4.289 local terms energy: -99.624225 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -197.161858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.161858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626085 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.593 local terms energy: -100.958143 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 18.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -218.983020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.983020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.186364 (E_RNA) where: Base-Base interactions energy: -141.658 where: short stacking energy: -66.675 Base-Backbone interact. energy: 1.289 local terms energy: -85.816792 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -198.764027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.110936 (E_RNA) where: Base-Base interactions energy: -128.267 where: short stacking energy: -61.904 Base-Backbone interact. energy: -0.447 local terms energy: -75.396947 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 5.347 (S_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: 412 Temperature: 0.900000 Total energy: -468.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.287921 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.607 local terms energy: -159.488001 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 20.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -437.842231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.842231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.216696 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.160 local terms energy: -136.655146 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 12.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -449.919272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.919272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.616484 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.188 local terms energy: -146.950291 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 18.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -423.485744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.485744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.527410 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -115.963 Base-Backbone interact. energy: 0.065 local terms energy: -149.758940 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -424.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.043070 (E_RNA) where: Base-Base interactions energy: -298.377 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.118 local terms energy: -141.548119 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -396.763397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.021079 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.043 local terms energy: -134.998771 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -295.819674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.819674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463126 (E_RNA) where: Base-Base interactions energy: -192.196 where: short stacking energy: -96.929 Base-Backbone interact. energy: 1.045 local terms energy: -117.312296 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 12.643 (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: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -190.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.883370 (E_RNA) where: Base-Base interactions energy: -98.826 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.429 local terms energy: -100.628841 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -9.861 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -211.121559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.822791 (E_RNA) where: Base-Base interactions energy: -125.796 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.288 local terms energy: -93.738138 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -167.550222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.550222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.051817 (E_RNA) where: Base-Base interactions energy: -76.569 where: short stacking energy: -44.631 Base-Backbone interact. energy: 0.772 local terms energy: -102.255236 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 10.502 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -470.135154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.135154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080594 (E_RNA) where: Base-Base interactions energy: -340.258 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.637 local terms energy: -145.185592 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -435.198068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.198068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984806 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.031 local terms energy: -150.032673 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -459.074085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810908 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.151 local terms energy: -158.731211 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 17.737 (S_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: 413 Temperature: 1.050000 Total energy: -430.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.309651 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.012 local terms energy: -131.430261 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 16.133 (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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -439.027614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946352 (E_RNA) where: Base-Base interactions energy: -310.499 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.178 local terms energy: -143.269554 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 14.919 (S_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: 413 Temperature: 1.150000 Total energy: -411.390546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.832172 (E_RNA) where: Base-Base interactions energy: -296.292 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.769 local terms energy: -124.770643 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -293.381130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.381130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.071789 (E_RNA) where: Base-Base interactions energy: -196.338 where: short stacking energy: -92.260 Base-Backbone interact. energy: -1.180 local terms energy: -107.553371 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -254.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.957295 (E_RNA) where: Base-Base interactions energy: -159.383 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.330 local terms energy: -104.245071 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -166.509311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.509311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.758723 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -50.678 Base-Backbone interact. energy: 0.217 local terms energy: -98.275550 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 12.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -134.102043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.102043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.169561 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -38.974 Base-Backbone interact. energy: -1.415 local terms energy: -76.716458 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -1.534 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -452.168873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.346817 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.002 local terms energy: -145.048346 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -471.353345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181462 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.542 local terms energy: -145.872326 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 17.828 (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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.782891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.782891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.192408 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.196 local terms energy: -148.291199 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 17.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -428.643540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.643540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838191 (E_RNA) where: Base-Base interactions energy: -304.669 where: short stacking energy: -120.329 Base-Backbone interact. energy: 0.234 local terms energy: -136.709385 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 12.195 (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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -437.725658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.725658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.765960 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -131.217 Base-Backbone interact. energy: 1.255 local terms energy: -136.672564 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 15.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -418.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188125 (E_RNA) where: Base-Base interactions energy: -303.200 where: short stacking energy: -128.638 Base-Backbone interact. energy: 1.084 local terms energy: -132.071950 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -260.819407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.819407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.693235 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.121 local terms energy: -111.297241 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -270.686385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.312082 (E_RNA) where: Base-Base interactions energy: -162.218 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.505 local terms energy: -118.589690 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -180.522175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.522175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.603193 (E_RNA) where: Base-Base interactions energy: -100.673 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.179 local terms energy: -89.751520 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -140.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.852932 (E_RNA) where: Base-Base interactions energy: -60.841 where: short stacking energy: -47.206 Base-Backbone interact. energy: -0.495 local terms energy: -94.516727 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 15.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -452.237337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417142 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -129.562 Base-Backbone interact. energy: -0.294 local terms energy: -150.284088 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 13.180 (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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -465.779565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.779565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372126 (E_RNA) where: Base-Base interactions energy: -326.089 where: short stacking energy: -142.363 Base-Backbone interact. energy: 1.130 local terms energy: -156.413251 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -455.779795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.779795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.666751 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.018 local terms energy: -145.537278 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 18.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -434.116269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.116269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.935287 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.016 local terms energy: -135.479826 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -421.542309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.275513 (E_RNA) where: Base-Base interactions energy: -298.394 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.723 local terms energy: -137.234294 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -411.955391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.955391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.330335 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -128.504 Base-Backbone interact. energy: -1.498 local terms energy: -136.949919 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -269.711785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.247436 (E_RNA) where: Base-Base interactions energy: -153.748 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.753 local terms energy: -122.746311 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -236.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.369379 (E_RNA) where: Base-Base interactions energy: -147.440 where: short stacking energy: -58.180 Base-Backbone interact. energy: 1.873 local terms energy: -101.801977 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -218.039702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.039702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.195867 (E_RNA) where: Base-Base interactions energy: -119.667 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.631 local terms energy: -102.897974 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -129.253391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.253391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.481025 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -37.145 Base-Backbone interact. energy: -0.853 local terms energy: -82.262337 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -470.578171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621463 (E_RNA) where: Base-Base interactions energy: -331.952 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.042 local terms energy: -156.627525 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 18.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -436.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.348635 (E_RNA) where: Base-Base interactions energy: -303.831 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.416 local terms energy: -148.102337 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 16.309 (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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -443.437216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.437216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364047 (E_RNA) where: Base-Base interactions energy: -309.256 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.065 local terms energy: -151.065663 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 16.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -458.206126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641613 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.007 local terms energy: -155.354357 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 19.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -420.362590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.362590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.634649 (E_RNA) where: Base-Base interactions energy: -298.743 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.137 local terms energy: -138.754314 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -400.850308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.850308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.604488 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.156 local terms energy: -126.843743 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 14.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -265.853719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.782056 (E_RNA) where: Base-Base interactions energy: -166.432 where: short stacking energy: -63.865 Base-Backbone interact. energy: 1.225 local terms energy: -106.085087 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 4.928 (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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -223.670677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.670677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915875 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.914 local terms energy: -101.284680 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -7.490 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -217.662193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.662193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.185891 (E_RNA) where: Base-Base interactions energy: -129.307 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.475 local terms energy: -95.404058 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -117.216039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.216039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.353125 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -37.401 Base-Backbone interact. energy: 1.664 local terms energy: -85.932737 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 18.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -480.104807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268641 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.674 local terms energy: -156.959310 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 19.164 (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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -466.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598984 (E_RNA) where: Base-Base interactions energy: -327.162 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.044 local terms energy: -152.481331 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 12.676 (S_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: 417 Temperature: 1.000000 Total energy: -432.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.037099 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.513 local terms energy: -128.240067 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -444.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.576996 (E_RNA) where: Base-Base interactions energy: -319.720 where: short stacking energy: -138.940 Base-Backbone interact. energy: 3.441 local terms energy: -147.429585 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 18.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -419.958345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.320149 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.164 local terms energy: -135.265924 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 13.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -373.868615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.868615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.644137 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.119 local terms energy: -132.947129 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -256.556310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.556310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811890 (E_RNA) where: Base-Base interactions energy: -166.155 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.518 local terms energy: -101.325686 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -251.648860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.648860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.659078 (E_RNA) where: Base-Base interactions energy: -153.484 where: short stacking energy: -72.989 Base-Backbone interact. energy: 2.192 local terms energy: -109.865722 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -194.273124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.273124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.658717 (E_RNA) where: Base-Base interactions energy: -117.229 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.759 local terms energy: -89.670794 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 13.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -126.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.794939 (E_RNA) where: Base-Base interactions energy: -63.016 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.651 local terms energy: -81.430429 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 17.402 (S_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: 418 Temperature: 0.900000 Total energy: -466.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.629540 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.288 local terms energy: -143.726780 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 16.097 (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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -470.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.696807 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.838 local terms energy: -154.387550 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -453.641582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.641582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466971 (E_RNA) where: Base-Base interactions energy: -329.900 where: short stacking energy: -144.192 Base-Backbone interact. energy: 0.382 local terms energy: -142.948502 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 18.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -430.695546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.695546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.211415 (E_RNA) where: Base-Base interactions energy: -308.751 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.790 local terms energy: -136.699263 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 15.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -403.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.589008 (E_RNA) where: Base-Base interactions energy: -276.325 where: short stacking energy: -122.125 Base-Backbone interact. energy: 0.100 local terms energy: -141.364032 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 14.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -373.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311300 (E_RNA) where: Base-Base interactions energy: -262.049 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.151 local terms energy: -124.244958 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -287.433669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.650720 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -88.244 Base-Backbone interact. energy: 1.169 local terms energy: -112.066615 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 7.217 (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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -272.535636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.535636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952853 (E_RNA) where: Base-Base interactions energy: -170.116 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.183 local terms energy: -108.652973 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -20.005 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -171.887853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.887853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.436258 (E_RNA) where: Base-Base interactions energy: -108.964 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.090 local terms energy: -82.382593 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -123.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.084270 (E_RNA) where: Base-Base interactions energy: -56.834 where: short stacking energy: -31.290 Base-Backbone interact. energy: 0.117 local terms energy: -75.366977 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 1.908 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -470.082368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.082368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282971 (E_RNA) where: Base-Base interactions energy: -338.092 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.332 local terms energy: -149.859027 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 18.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -465.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.962671 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.011 local terms energy: -157.028785 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 19.321 (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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -443.002291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.002291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213179 (E_RNA) where: Base-Base interactions energy: -312.001 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.104 local terms energy: -142.316469 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -439.073224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.073224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207463 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -135.774 Base-Backbone interact. energy: 0.087 local terms energy: -140.442880 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -413.890248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.890248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.722278 (E_RNA) where: Base-Base interactions energy: -291.625 where: short stacking energy: -129.319 Base-Backbone interact. energy: -2.338 local terms energy: -135.759227 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 15.832 (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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -370.443903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851572 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.224 local terms energy: -119.984805 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -264.807261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.603206 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.494 local terms energy: -101.003792 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -251.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.691532 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.473 local terms energy: -107.645665 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -168.650829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.650829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.926049 (E_RNA) where: Base-Base interactions energy: -89.323 where: short stacking energy: -64.707 Base-Backbone interact. energy: 1.909 local terms energy: -93.066273 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -128.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.978819 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -34.459 Base-Backbone interact. energy: 3.109 local terms energy: -70.487630 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -479.303390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.303390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615559 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.463 local terms energy: -154.006458 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 18.312 (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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -464.944912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927012 (E_RNA) where: Base-Base interactions energy: -328.870 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.090 local terms energy: -154.967686 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 18.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -457.461579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581078 (E_RNA) where: Base-Base interactions energy: -314.345 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.158 local terms energy: -154.393404 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -428.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154813 (E_RNA) where: Base-Base interactions energy: -300.719 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.105 local terms energy: -140.620843 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -404.907103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.445250 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.330 local terms energy: -143.303698 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 13.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -398.756296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.756296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.071038 (E_RNA) where: Base-Base interactions energy: -289.046 where: short stacking energy: -127.886 Base-Backbone interact. energy: -0.089 local terms energy: -125.936112 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 16.315 (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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -275.738714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.391266 (E_RNA) where: Base-Base interactions energy: -167.326 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.506 local terms energy: -114.559020 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -210.284661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.284661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820430 (E_RNA) where: Base-Base interactions energy: -118.469 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.881 local terms energy: -99.005495 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -188.155663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.155663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.802564 (E_RNA) where: Base-Base interactions energy: -115.654 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.940 local terms energy: -82.207720 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -178.195671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.195671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.883864 (E_RNA) where: Base-Base interactions energy: -108.506 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.432 local terms energy: -78.023281 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 8.688 (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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -473.581653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.581653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.780220 (E_RNA) where: Base-Base interactions energy: -334.630 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.005 local terms energy: -156.145871 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -472.328762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.590849 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.016 local terms energy: -149.923145 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 19.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -442.920311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.122668 (E_RNA) where: Base-Base interactions energy: -315.019 where: short stacking energy: -122.568 Base-Backbone interact. energy: 1.000 local terms energy: -140.103329 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 11.202 (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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -426.980638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.980638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.595363 (E_RNA) where: Base-Base interactions energy: -300.319 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.239 local terms energy: -143.037203 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 16.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -440.168109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.168109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.731915 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -137.367 Base-Backbone interact. energy: 0.308 local terms energy: -139.322477 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 13.564 (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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -423.116254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.116254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303634 (E_RNA) where: Base-Base interactions energy: -301.989 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.393 local terms energy: -138.922222 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 18.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -270.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316898 (E_RNA) where: Base-Base interactions energy: -164.930 where: short stacking energy: -89.816 Base-Backbone interact. energy: 0.769 local terms energy: -117.156149 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 11.281 (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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -218.228692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.174689 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -63.512 Base-Backbone interact. energy: -2.074 local terms energy: -96.669734 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -230.774078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.774078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.271766 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.023 local terms energy: -103.808377 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -179.019559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.019559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.025550 (E_RNA) where: Base-Base interactions energy: -94.670 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.087 local terms energy: -92.268364 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -474.660928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.660928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590385 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.242 local terms energy: -156.569483 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 17.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -475.430289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.430289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882969 (E_RNA) where: Base-Base interactions energy: -335.216 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.008 local terms energy: -162.088789 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -431.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.182232 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.486 local terms energy: -125.476133 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -445.597078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.597078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142669 (E_RNA) where: Base-Base interactions energy: -322.870 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.104 local terms energy: -139.168737 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -415.377910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.377910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.318508 (E_RNA) where: Base-Base interactions energy: -288.135 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.404 local terms energy: -139.779467 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -37.824 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -428.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.665682 (E_RNA) where: Base-Base interactions energy: -302.976 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.702 local terms energy: -135.987377 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 11.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -260.627664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.207935 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.718 local terms energy: -99.066261 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -239.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321438 (E_RNA) where: Base-Base interactions energy: -148.945 where: short stacking energy: -68.287 Base-Backbone interact. energy: -0.649 local terms energy: -96.841686 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -146.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007429 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -40.178 Base-Backbone interact. energy: -0.991 local terms energy: -86.733796 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -188.884421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.884421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.403442 (E_RNA) where: Base-Base interactions energy: -103.759 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.970 local terms energy: -95.674649 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -473.115380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.744656 (E_RNA) where: Base-Base interactions energy: -336.618 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.058 local terms energy: -154.043097 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 15.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -463.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659872 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.508069 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 20.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -436.701926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.701926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.684951 (E_RNA) where: Base-Base interactions energy: -299.082 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.126 local terms energy: -148.477090 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 10.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -428.748843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.748843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.490237 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.413 local terms energy: -135.772268 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -407.461125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.461125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.342655 (E_RNA) where: Base-Base interactions energy: -291.281 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.379 local terms energy: -126.682793 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -403.607489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.607489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.635658 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.543 local terms energy: -121.140690 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -266.590262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.590262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.759963 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -78.731 Base-Backbone interact. energy: -2.632 local terms energy: -119.649049 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -245.323880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.867105 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -78.200 Base-Backbone interact. energy: 0.607 local terms energy: -103.081323 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.543 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -150.190674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.190674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101672 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -47.193 Base-Backbone interact. energy: -1.659 local terms energy: -86.570289 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 15.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.722101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.854289 (E_RNA) where: Base-Base interactions energy: -63.933 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.069 local terms energy: -73.852235 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 4.759 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -484.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340026 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -152.809 Base-Backbone interact. energy: 0.397 local terms energy: -157.518471 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 20.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -463.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806196 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.472 local terms energy: -154.361107 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 16.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -436.921560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.921560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520285 (E_RNA) where: Base-Base interactions energy: -317.367 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.334 local terms energy: -137.819357 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 18.599 (S_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: 424 Temperature: 1.050000 Total energy: -441.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.228959 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.147 local terms energy: -147.297751 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 18.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -410.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985517 (E_RNA) where: Base-Base interactions energy: -290.884 where: short stacking energy: -103.912 Base-Backbone interact. energy: -0.060 local terms energy: -131.041348 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -404.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.304425 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -117.505 Base-Backbone interact. energy: 0.083 local terms energy: -136.170563 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -260.382260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.382260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.319426 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.746 local terms energy: -102.934118 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 13.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -240.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150455 (E_RNA) where: Base-Base interactions energy: -136.584 where: short stacking energy: -73.970 Base-Backbone interact. energy: 1.518 local terms energy: -112.202260 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -137.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.564463 (E_RNA) where: Base-Base interactions energy: -57.035 where: short stacking energy: -41.167 Base-Backbone interact. energy: 0.044 local terms energy: -92.573949 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -144.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.461090 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.658 local terms energy: -94.714787 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -465.368208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694976 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.061 local terms energy: -138.847145 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 18.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -444.564872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.564872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.263826 (E_RNA) where: Base-Base interactions energy: -311.850 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.875 local terms energy: -145.538969 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 13.699 (S_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: 425 Temperature: 1.000000 Total energy: -452.801893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408262 (E_RNA) where: Base-Base interactions energy: -324.837 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.003 local terms energy: -146.568321 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 18.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -431.407891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.747526 (E_RNA) where: Base-Base interactions energy: -295.787 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.074 local terms energy: -150.886737 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -416.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.044953 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.948 local terms energy: -132.228407 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -424.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.634505 (E_RNA) where: Base-Base interactions energy: -313.765 where: short stacking energy: -129.395 Base-Backbone interact. energy: 0.136 local terms energy: -124.460788 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 12.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -285.662575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.662575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.346384 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.347 local terms energy: -123.781588 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -249.709087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.709087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493631 (E_RNA) where: Base-Base interactions energy: -149.841 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.724 local terms energy: -108.741248 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -152.709184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.264491 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.837 local terms energy: -79.810105 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -129.812672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.812672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.589767 (E_RNA) where: Base-Base interactions energy: -54.594 where: short stacking energy: -34.534 Base-Backbone interact. energy: -1.317 local terms energy: -84.678205 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -452.756757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.756757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.090090 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.751 local terms energy: -143.145880 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 13.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -470.338124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.338124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639134 (E_RNA) where: Base-Base interactions energy: -343.331 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.011 local terms energy: -145.296458 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 18.301 (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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -454.914785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.914785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.072012 (E_RNA) where: Base-Base interactions energy: -326.284 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.060 local terms energy: -145.727861 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 17.157 (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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -429.632988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.632988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447795 (E_RNA) where: Base-Base interactions energy: -302.556 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.601 local terms energy: -144.290521 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 17.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -423.643489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.643489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.007498 (E_RNA) where: Base-Base interactions energy: -304.813 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.584 local terms energy: -134.174509 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 15.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -404.566341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.582780 (E_RNA) where: Base-Base interactions energy: -291.998 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.232 local terms energy: -124.395437 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 12.016 (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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -243.300325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.979100 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.071 local terms energy: -110.863794 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -229.982554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.982554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921765 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.146 local terms energy: -102.644611 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -172.885348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.885348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991972 (E_RNA) where: Base-Base interactions energy: -92.025 where: short stacking energy: -36.776 Base-Backbone interact. energy: -1.324 local terms energy: -86.642560 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -171.640268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.640268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.336035 (E_RNA) where: Base-Base interactions energy: -90.784 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.550 local terms energy: -93.001212 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -459.972823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.359529 (E_RNA) where: Base-Base interactions energy: -323.056 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.402 local terms energy: -147.901164 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 11.387 (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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -472.907130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335101 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -143.283 Base-Backbone interact. energy: 0.084 local terms energy: -151.804448 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 14.428 (S_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: 427 Temperature: 1.000000 Total energy: -458.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004073 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -146.963 Base-Backbone interact. energy: 0.302 local terms energy: -153.751984 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 18.998 (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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -440.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.576293 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -125.632 Base-Backbone interact. energy: -0.480 local terms energy: -148.708597 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -425.176000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.394263 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -126.034 Base-Backbone interact. energy: -1.313 local terms energy: -145.613482 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 17.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -391.943021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.943021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124032 (E_RNA) where: Base-Base interactions energy: -279.846 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.840 local terms energy: -122.438347 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -258.081600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.426180 (E_RNA) where: Base-Base interactions energy: -149.616 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.447 local terms energy: -122.363985 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 14.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -230.203420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396513 (E_RNA) where: Base-Base interactions energy: -139.927 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.421 local terms energy: -95.048079 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -204.628730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514375 (E_RNA) where: Base-Base interactions energy: -114.944 where: short stacking energy: -57.392 Base-Backbone interact. energy: -2.309 local terms energy: -94.260631 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -180.474203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.474203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.468716 (E_RNA) where: Base-Base interactions energy: -98.917 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.509 local terms energy: -89.042991 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -460.471151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821948 (E_RNA) where: Base-Base interactions energy: -325.145 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.154 local terms energy: -147.522275 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 12.351 (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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -467.059978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.059978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304753 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.645 local terms energy: -154.780906 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 16.245 (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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -460.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.129053 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -146.847 Base-Backbone interact. energy: 1.605 local terms energy: -154.012198 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 17.135 (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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -427.829971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.829971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162376 (E_RNA) where: Base-Base interactions energy: -305.434 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.673 local terms energy: -136.098909 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 13.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -418.664709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.664709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.537566 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.161 local terms energy: -134.431273 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -380.333937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.333937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342274 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.407 local terms energy: -132.600752 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 15.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -246.741955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408256 (E_RNA) where: Base-Base interactions energy: -146.472 where: short stacking energy: -77.954 Base-Backbone interact. energy: 3.013 local terms energy: -115.949223 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 12.666 (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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -231.669278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.452640 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.080 local terms energy: -108.436131 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -159.313109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.313109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.699609 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -51.878 Base-Backbone interact. energy: 1.380 local terms energy: -80.761721 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -154.627949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.627949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.687250 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.641 local terms energy: -87.060734 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 8.059 (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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -459.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959483 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.180 local terms energy: -140.526414 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -471.451719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.290918 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -146.942 Base-Backbone interact. energy: 2.167 local terms energy: -149.968084 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 16.839 (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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -454.196376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.196376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581548 (E_RNA) where: Base-Base interactions energy: -320.077 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.816 local terms energy: -147.100535 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 13.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -442.367609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.367609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.338047 (E_RNA) where: Base-Base interactions energy: -309.367 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.583 local terms energy: -150.388248 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 17.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -429.003622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.003622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.257615 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.334 local terms energy: -133.211555 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -395.391095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.391095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.338885 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.019 local terms energy: -135.583536 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 15.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -268.053005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.053005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.722953 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -82.560 Base-Backbone interact. energy: 2.947 local terms energy: -119.130036 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -247.250520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070360 (E_RNA) where: Base-Base interactions energy: -158.789 where: short stacking energy: -70.186 Base-Backbone interact. energy: 2.018 local terms energy: -100.713243 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -145.564014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.564014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.732199 (E_RNA) where: Base-Base interactions energy: -78.121 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.981 local terms energy: -76.715016 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -131.265834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.265834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.123648 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -38.714 Base-Backbone interact. energy: -0.084 local terms energy: -84.032924 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -467.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856707 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.056 local terms energy: -153.939637 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 19.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -459.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.268869 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.039 local terms energy: -146.207990 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -457.149082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.193913 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.290 local terms energy: -151.700182 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 17.045 (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: 430 Temperature: 1.050000 Total energy: -437.531796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.531796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028754 (E_RNA) where: Base-Base interactions energy: -308.593 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.171 local terms energy: -143.264101 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 14.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -390.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.537781 (E_RNA) where: Base-Base interactions energy: -279.085 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.101 local terms energy: -127.351886 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -415.981115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.981115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.098063 (E_RNA) where: Base-Base interactions energy: -290.593 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.465 local terms energy: -136.469311 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -259.182434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.182434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.761548 (E_RNA) where: Base-Base interactions energy: -170.848 where: short stacking energy: -81.121 Base-Backbone interact. energy: -1.734 local terms energy: -99.179651 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -239.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.263136 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -79.559 Base-Backbone interact. energy: -1.718 local terms energy: -91.204658 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -170.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.101587 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.203 local terms energy: -93.128665 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -122.785467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.785467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143076 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -31.824 Base-Backbone interact. energy: 0.243 local terms energy: -83.510050 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 14.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -476.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182509 (E_RNA) where: Base-Base interactions energy: -339.727 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.440 local terms energy: -158.169526 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 22.070 (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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -449.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.650238 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.290 local terms energy: -138.767960 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -440.000120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.000120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.147446 (E_RNA) where: Base-Base interactions energy: -310.232 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.432 local terms energy: -147.965858 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 18.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -449.449603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761862 (E_RNA) where: Base-Base interactions energy: -321.351 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.541 local terms energy: -145.870149 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 18.312 (S_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: 431 Temperature: 1.100000 Total energy: -414.664632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.745876 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.809 local terms energy: -137.301397 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 16.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -411.591255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.591255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645014 (E_RNA) where: Base-Base interactions energy: -289.226 where: short stacking energy: -125.111 Base-Backbone interact. energy: 0.792 local terms energy: -135.684569 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 12.054 (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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -250.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960355 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.182 local terms energy: -107.153984 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -184.915079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.915079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.813910 (E_RNA) where: Base-Base interactions energy: -89.023 where: short stacking energy: -55.740 Base-Backbone interact. energy: 1.622 local terms energy: -109.413212 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 11.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -209.455211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.455211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881126 (E_RNA) where: Base-Base interactions energy: -123.379 where: short stacking energy: -54.012 Base-Backbone interact. energy: -1.924 local terms energy: -90.848723 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -145.248054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.248054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.016620 (E_RNA) where: Base-Base interactions energy: -84.649 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.129 local terms energy: -79.238090 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 18.769 (S_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: 432 Temperature: 0.900000 Total energy: -465.727939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.727939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038845 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.211 local terms energy: -152.911913 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -470.464925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.180804 (E_RNA) where: Base-Base interactions energy: -328.803 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.229 local terms energy: -158.149245 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -438.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.675703 (E_RNA) where: Base-Base interactions energy: -315.129 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.289 local terms energy: -142.582088 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 19.322 (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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -432.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.556751 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.118 local terms energy: -138.245540 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 20.827 (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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -416.805692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.805692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.102503 (E_RNA) where: Base-Base interactions energy: -289.703 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.198 local terms energy: -141.201561 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 14.297 (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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -374.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639028 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -100.920 Base-Backbone interact. energy: 0.048 local terms energy: -126.013971 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -244.701487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.701487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144791 (E_RNA) where: Base-Base interactions energy: -155.235 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.726 local terms energy: -98.183744 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -173.076329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.076329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.154150 (E_RNA) where: Base-Base interactions energy: -78.639 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.475 local terms energy: -104.039767 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -228.678660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.678660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.217326 (E_RNA) where: Base-Base interactions energy: -146.345 where: short stacking energy: -64.846 Base-Backbone interact. energy: -0.305 local terms energy: -92.567366 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -144.219361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.999473 (E_RNA) where: Base-Base interactions energy: -73.028 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.242 local terms energy: -77.729880 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: 3.289 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -468.049720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.049720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874803 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -149.283 Base-Backbone interact. energy: -1.162 local terms energy: -158.590399 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 18.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -470.878685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.878685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.114331 (E_RNA) where: Base-Base interactions energy: -336.088 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.004 local terms energy: -154.022845 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 19.236 (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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -440.984345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.984345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321885 (E_RNA) where: Base-Base interactions energy: -303.159 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.650 local terms energy: -150.740362 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 13.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -440.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.180089 (E_RNA) where: Base-Base interactions energy: -315.591 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.126 local terms energy: -139.462921 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -420.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316092 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.758 local terms energy: -132.341484 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.996 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -394.425995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.425995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922069 (E_RNA) where: Base-Base interactions energy: -282.194 where: short stacking energy: -125.902 Base-Backbone interact. energy: 0.727 local terms energy: -125.455304 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 12.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -254.902090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.815825 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -75.031 Base-Backbone interact. energy: 3.227 local terms energy: -125.164031 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -255.339245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.339245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.096962 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -77.048 Base-Backbone interact. energy: 0.041 local terms energy: -101.815304 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -157.414433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.838025 (E_RNA) where: Base-Base interactions energy: -73.195 where: short stacking energy: -33.089 Base-Backbone interact. energy: -1.368 local terms energy: -90.275531 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -148.559616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.919155 (E_RNA) where: Base-Base interactions energy: -80.299 where: short stacking energy: -54.051 Base-Backbone interact. energy: -0.998 local terms energy: -81.622696 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 14.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -482.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881158 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -151.251 Base-Backbone interact. energy: -1.150 local terms energy: -158.922696 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 19.496 (S_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: 434 Temperature: 0.950000 Total energy: -459.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621849 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.944 local terms energy: -155.553128 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 15.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -431.402219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026472 (E_RNA) where: Base-Base interactions energy: -307.011 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.019 local terms energy: -136.602523 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -438.740050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.740050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933059 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.358 local terms energy: -146.956887 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 15.193 (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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -421.991344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.991344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.252288 (E_RNA) where: Base-Base interactions energy: -306.972 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.447 local terms energy: -129.833240 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 15.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -410.017519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.017519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.012772 (E_RNA) where: Base-Base interactions energy: -282.771 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.619 local terms energy: -142.622607 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 15.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -269.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.618597 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -77.597 Base-Backbone interact. energy: -0.263 local terms energy: -107.407664 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -234.591775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.524459 (E_RNA) where: Base-Base interactions energy: -132.070 where: short stacking energy: -73.402 Base-Backbone interact. energy: -0.929 local terms energy: -106.525188 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -196.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.455914 (E_RNA) where: Base-Base interactions energy: -118.126 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.566 local terms energy: -93.763768 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 15.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -134.025957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.795061 (E_RNA) where: Base-Base interactions energy: -64.251 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.889 local terms energy: -79.655705 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -481.791398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210454 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.005 local terms energy: -164.867078 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 18.419 (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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -449.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.732110 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.060 local terms energy: -150.585086 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -450.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.125247 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.283 local terms energy: -145.785283 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -443.192510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.838369 (E_RNA) where: Base-Base interactions energy: -312.241 where: short stacking energy: -132.363 Base-Backbone interact. energy: 0.148 local terms energy: -148.717864 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 16.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -428.325111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.325111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937043 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.241 local terms energy: -139.665597 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -391.878132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.327230 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -105.362 Base-Backbone interact. energy: 1.237 local terms energy: -132.845994 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 13.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -256.414941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.414941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.989670 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.890 local terms energy: -94.712214 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -230.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471499 (E_RNA) where: Base-Base interactions energy: -134.246 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.308 local terms energy: -107.917589 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -164.786657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.456947 (E_RNA) where: Base-Base interactions energy: -87.959 where: short stacking energy: -47.357 Base-Backbone interact. energy: 0.522 local terms energy: -87.020603 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -166.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.782475 (E_RNA) where: Base-Base interactions energy: -80.465 where: short stacking energy: -45.042 Base-Backbone interact. energy: 0.209 local terms energy: -90.526387 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -2.411 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -475.848013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.314163 (E_RNA) where: Base-Base interactions energy: -338.421 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.050 local terms energy: -154.843306 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 17.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -456.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.913694 (E_RNA) where: Base-Base interactions energy: -323.242 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.109 local terms energy: -148.421188 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -439.821435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.799290 (E_RNA) where: Base-Base interactions energy: -304.354 where: short stacking energy: -127.227 Base-Backbone interact. energy: 0.297 local terms energy: -150.741989 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -411.273241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.273241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.702609 (E_RNA) where: Base-Base interactions energy: -295.857 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.296 local terms energy: -128.549170 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -420.536104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.566893 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.013 local terms energy: -128.422052 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 17.031 (S_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: 436 Temperature: 1.150000 Total energy: -406.256124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.162986 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.271 local terms energy: -137.130742 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 13.907 (S_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: 436 Temperature: 1.200000 Total energy: -273.132210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.049903 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -82.693 Base-Backbone interact. energy: 0.493 local terms energy: -108.161532 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 20.918 (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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -215.964033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.964033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761708 (E_RNA) where: Base-Base interactions energy: -122.989 where: short stacking energy: -50.508 Base-Backbone interact. energy: -1.252 local terms energy: -97.521047 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -180.572165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.572165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.238680 (E_RNA) where: Base-Base interactions energy: -95.711 where: short stacking energy: -51.568 Base-Backbone interact. energy: -1.628 local terms energy: -88.900214 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -134.371584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.948901 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -39.617 Base-Backbone interact. energy: -0.230 local terms energy: -81.464115 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -483.166772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485050 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.002 local terms energy: -160.157084 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 17.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -449.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.165591 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.012 local terms energy: -142.952422 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -446.769565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.769565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.442127 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.209 local terms energy: -145.543659 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 10.673 (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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -422.763727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.763727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.935210 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.209 local terms energy: -134.874387 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -429.322196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.322196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.939551 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.008 local terms energy: -134.106705 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -405.934665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.934665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392473 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -122.448 Base-Backbone interact. energy: 0.721 local terms energy: -134.449610 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 19.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -286.518639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.518639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.735518 (E_RNA) where: Base-Base interactions energy: -203.003 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.961 local terms energy: -103.505397 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -230.356390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.356390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.632829 (E_RNA) where: Base-Base interactions energy: -133.471 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.187 local terms energy: -104.974441 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -222.012078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.012078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.944395 (E_RNA) where: Base-Base interactions energy: -124.353 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.297 local terms energy: -104.730207 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -139.972776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.998269 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -34.039 Base-Backbone interact. energy: -1.057 local terms energy: -77.325868 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -472.899235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475980 (E_RNA) where: Base-Base interactions energy: -330.752 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.661 local terms energy: -160.312793 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 17.577 (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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -444.304135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.304135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.291792 (E_RNA) where: Base-Base interactions energy: -312.623 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.131 local terms energy: -147.538232 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -436.067290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.067290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.216423 (E_RNA) where: Base-Base interactions energy: -313.027 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.055 local terms energy: -134.135237 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 11.149 (S_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: 438 Temperature: 1.050000 Total energy: -430.941974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.941974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.738004 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.201 local terms energy: -133.731214 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -432.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755209 (E_RNA) where: Base-Base interactions energy: -306.908 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.098 local terms energy: -138.757120 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -390.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.155301 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.108 local terms energy: -133.105445 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 17.998 (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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -296.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361626 (E_RNA) where: Base-Base interactions energy: -189.627 where: short stacking energy: -80.958 Base-Backbone interact. energy: 3.001 local terms energy: -118.735706 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -244.085628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.085628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.481135 (E_RNA) where: Base-Base interactions energy: -145.104 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.608 local terms energy: -112.769516 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -212.998615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.504674 (E_RNA) where: Base-Base interactions energy: -132.596 where: short stacking energy: -64.020 Base-Backbone interact. energy: -0.580 local terms energy: -87.327977 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -135.395139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.395139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.443638 (E_RNA) where: Base-Base interactions energy: -67.614 where: short stacking energy: -32.205 Base-Backbone interact. energy: -1.235 local terms energy: -79.594509 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -481.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717548 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.035 local terms energy: -157.750213 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 17.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -443.825252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.825252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468958 (E_RNA) where: Base-Base interactions energy: -312.320 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.922 local terms energy: -146.332182 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -432.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.244426 (E_RNA) where: Base-Base interactions energy: -303.326 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.366 local terms energy: -144.552285 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -430.292204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.292204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447851 (E_RNA) where: Base-Base interactions energy: -302.818 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.138 local terms energy: -138.331666 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -428.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.342392 (E_RNA) where: Base-Base interactions energy: -291.289 where: short stacking energy: -129.869 Base-Backbone interact. energy: 0.294 local terms energy: -150.347178 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -386.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.744518 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.383 local terms energy: -133.278525 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -292.333677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.333677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.093253 (E_RNA) where: Base-Base interactions energy: -189.338 where: short stacking energy: -94.194 Base-Backbone interact. energy: 0.425 local terms energy: -110.180158 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -204.633744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.633744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.627094 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -55.095 Base-Backbone interact. energy: 0.443 local terms energy: -96.637443 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -151.411880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.411880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.205666 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -24.808 Base-Backbone interact. energy: -1.397 local terms energy: -76.716693 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 4.186 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -133.172935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.867012 (E_RNA) where: Base-Base interactions energy: -60.935 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.537 local terms energy: -79.567187 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 7.694 (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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -488.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036311 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -163.001189 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 18.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -444.944479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.666079 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.168 local terms energy: -145.251546 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -452.136570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.136570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462463 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.680 local terms energy: -139.369534 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -415.734578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.734578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.872797 (E_RNA) where: Base-Base interactions energy: -302.187 where: short stacking energy: -127.820 Base-Backbone interact. energy: 0.001 local terms energy: -125.686712 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 12.138 (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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -426.966669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.966669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.419200 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.762 local terms energy: -137.360173 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 13.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -352.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.854260 (E_RNA) where: Base-Base interactions energy: -238.803 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.231 local terms energy: -124.820612 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -279.513378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.513378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085644 (E_RNA) where: Base-Base interactions energy: -180.507 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.376 local terms energy: -111.202172 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -205.778391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.778391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.160837 (E_RNA) where: Base-Base interactions energy: -124.893 where: short stacking energy: -44.729 Base-Backbone interact. energy: 2.739 local terms energy: -91.007237 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -200.700195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.700195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.076376 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.455 local terms energy: -94.050009 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -3.073 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -132.549738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.549738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554634 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.564 local terms energy: -76.834256 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -4.962 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -468.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.126345 (E_RNA) where: Base-Base interactions energy: -334.147 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.043 local terms energy: -152.526545 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -450.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791392 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -129.122 Base-Backbone interact. energy: 1.305 local terms energy: -142.768288 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 11.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -429.518895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.518895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086792 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.494 local terms energy: -139.595937 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 14.568 (S_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: 441 Temperature: 1.050000 Total energy: -433.101547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.101547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729333 (E_RNA) where: Base-Base interactions energy: -305.920 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.050 local terms energy: -144.759059 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 17.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -415.466233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.403433 (E_RNA) where: Base-Base interactions energy: -286.568 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.718 local terms energy: -144.117452 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 15.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -366.373160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536870 (E_RNA) where: Base-Base interactions energy: -258.708 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.255 local terms energy: -123.573661 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 16.164 (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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -268.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.778542 (E_RNA) where: Base-Base interactions energy: -154.296 where: short stacking energy: -76.737 Base-Backbone interact. energy: 0.106 local terms energy: -122.588081 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -186.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.066765 (E_RNA) where: Base-Base interactions energy: -108.576 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.510 local terms energy: -85.378373 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -161.009748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.009748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.031045 (E_RNA) where: Base-Base interactions energy: -84.979 where: short stacking energy: -46.253 Base-Backbone interact. energy: 0.410 local terms energy: -83.462648 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -136.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.660462 (E_RNA) where: Base-Base interactions energy: -53.714 where: short stacking energy: -37.875 Base-Backbone interact. energy: 4.219 local terms energy: -96.325918 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -458.539797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.539797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.452054 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.119 local terms energy: -156.849036 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 12.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -469.206599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336486 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.211 local terms energy: -155.538408 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 17.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -438.230133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.359955 (E_RNA) where: Base-Base interactions energy: -307.499 where: short stacking energy: -129.338 Base-Backbone interact. energy: -1.242 local terms energy: -142.619799 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 13.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -400.814091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.814091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.843151 (E_RNA) where: Base-Base interactions energy: -296.428 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.591 local terms energy: -121.824300 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 18.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -376.249411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.249411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072738 (E_RNA) where: Base-Base interactions energy: -262.131 where: short stacking energy: -114.894 Base-Backbone interact. energy: -1.055 local terms energy: -127.887635 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 14.823 (S_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: 442 Temperature: 1.150000 Total energy: -378.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.066599 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.950 local terms energy: -113.710435 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -266.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291504 (E_RNA) where: Base-Base interactions energy: -163.405 where: short stacking energy: -76.008 Base-Backbone interact. energy: 0.207 local terms energy: -112.092837 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -208.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.817553 (E_RNA) where: Base-Base interactions energy: -131.760 where: short stacking energy: -56.905 Base-Backbone interact. energy: 1.400 local terms energy: -84.457125 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -158.887455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470837 (E_RNA) where: Base-Base interactions energy: -76.169 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.406 local terms energy: -92.896156 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -133.763391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.047981 (E_RNA) where: Base-Base interactions energy: -61.716 where: short stacking energy: -28.346 Base-Backbone interact. energy: -1.015 local terms energy: -80.316619 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -457.462396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799490 (E_RNA) where: Base-Base interactions energy: -327.251 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.083 local terms energy: -143.465870 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -468.081053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295149 (E_RNA) where: Base-Base interactions energy: -337.628 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.300 local terms energy: -148.367129 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 18.214 (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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -443.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.400560 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.341 local terms energy: -140.570912 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -412.336289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.336289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.931142 (E_RNA) where: Base-Base interactions energy: -289.691 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.037 local terms energy: -133.203117 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -393.896631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.896631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.049717 (E_RNA) where: Base-Base interactions energy: -282.842 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.225 local terms energy: -129.982320 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 19.153 (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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -312.994453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.994453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.290450 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -89.567 Base-Backbone interact. energy: 1.064 local terms energy: -117.382574 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -254.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.457934 (E_RNA) where: Base-Base interactions energy: -178.393 where: short stacking energy: -79.960 Base-Backbone interact. energy: 4.934 local terms energy: -92.998222 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -217.780437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.226234 (E_RNA) where: Base-Base interactions energy: -136.324 where: short stacking energy: -78.710 Base-Backbone interact. energy: -1.062 local terms energy: -85.839672 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -132.424571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.424571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.191863 (E_RNA) where: Base-Base interactions energy: -52.351 where: short stacking energy: -24.271 Base-Backbone interact. energy: 0.237 local terms energy: -93.532891 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: 6.087 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -152.141881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.709634 (E_RNA) where: Base-Base interactions energy: -73.786 where: short stacking energy: -37.992 Base-Backbone interact. energy: -1.318 local terms energy: -82.605255 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -476.937317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211172 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.094349 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 17.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -457.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532825 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -145.738 Base-Backbone interact. energy: 0.409 local terms energy: -152.853591 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 16.065 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -423.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.233096 (E_RNA) where: Base-Base interactions energy: -290.722 where: short stacking energy: -116.375 Base-Backbone interact. energy: -1.408 local terms energy: -141.103159 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 9.789 (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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -419.111543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.111543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.336060 (E_RNA) where: Base-Base interactions energy: -296.941 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.618 local terms energy: -134.776716 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 13.225 (S_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: 444 Temperature: 1.100000 Total energy: -368.289663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.695403 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.489 local terms energy: -122.651636 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 19.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -350.273386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.273386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.721666 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.340 local terms energy: -118.294262 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -262.584233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.584233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.528434 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.384 local terms energy: -100.377498 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -193.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.807701 (E_RNA) where: Base-Base interactions energy: -113.186 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.975 local terms energy: -95.108954 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -160.277294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.277294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.725975 (E_RNA) where: Base-Base interactions energy: -85.273 where: short stacking energy: -47.075 Base-Backbone interact. energy: 6.554 local terms energy: -92.007359 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 2.822 Dist. restrs. and SS energy: 10.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -132.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.308396 (E_RNA) where: Base-Base interactions energy: -72.188 where: short stacking energy: -28.089 Base-Backbone interact. energy: -2.000 local terms energy: -76.120582 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: 7.361 Dist. restrs. and SS energy: 18.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -470.652540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.652540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.147668 (E_RNA) where: Base-Base interactions energy: -336.228 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.219 local terms energy: -149.952013 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 15.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -455.468441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.468441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810115 (E_RNA) where: Base-Base interactions energy: -317.808 where: short stacking energy: -139.411 Base-Backbone interact. energy: 1.561 local terms energy: -153.563377 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 14.342 (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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -425.380553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.380553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.207928 (E_RNA) where: Base-Base interactions energy: -303.912 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.100 local terms energy: -135.195253 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 13.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -412.766587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.766587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.773448 (E_RNA) where: Base-Base interactions energy: -281.692 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.008 local terms energy: -140.240409 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -381.492267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.492267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.764907 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.386 local terms energy: -133.442696 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 17.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -378.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.070466 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.733 local terms energy: -121.119309 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 11.176 (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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -280.244343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.053830 (E_RNA) where: Base-Base interactions energy: -178.682 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.629 local terms energy: -107.741941 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -15.737 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -198.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722190 (E_RNA) where: Base-Base interactions energy: -105.831 where: short stacking energy: -52.431 Base-Backbone interact. energy: 1.155 local terms energy: -102.046564 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -144.027327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.027327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.534850 (E_RNA) where: Base-Base interactions energy: -55.127 where: short stacking energy: -37.930 Base-Backbone interact. energy: 0.043 local terms energy: -100.451359 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -138.786289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.786289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.571850 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.100 local terms energy: -81.275216 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 6.786 (S_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: 446 Temperature: 0.900000 Total energy: -455.778309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.202802 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.100 local terms energy: -143.339202 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 11.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -478.201502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398071 (E_RNA) where: Base-Base interactions energy: -332.077 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.036 local terms energy: -162.285108 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -47.876 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -455.793583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.793583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.070687 (E_RNA) where: Base-Base interactions energy: -322.506 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.185 local terms energy: -150.380078 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 17.277 (S_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: 446 Temperature: 1.050000 Total energy: -433.088478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.088478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.841772 (E_RNA) where: Base-Base interactions energy: -302.117 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.582 local terms energy: -144.142321 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 13.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -402.760200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.445268 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.364 local terms energy: -139.138443 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 8.685 (S_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: 446 Temperature: 1.150000 Total energy: -372.496577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.496577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627795 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.128 local terms energy: -131.730884 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 15.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -275.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.621434 (E_RNA) where: Base-Base interactions energy: -173.273 where: short stacking energy: -86.057 Base-Backbone interact. energy: 0.459 local terms energy: -107.807453 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -228.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194805 (E_RNA) where: Base-Base interactions energy: -150.128 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.803 local terms energy: -88.264111 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -174.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.395406 (E_RNA) where: Base-Base interactions energy: -81.303 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.440 local terms energy: -98.651438 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -142.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.991752 (E_RNA) where: Base-Base interactions energy: -55.142 where: short stacking energy: -30.276 Base-Backbone interact. energy: 0.612 local terms energy: -97.000031 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -468.979028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.979028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.694611 (E_RNA) where: Base-Base interactions energy: -327.645 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.056 local terms energy: -152.992964 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -460.210856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.210856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422424 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.400 local terms energy: -150.949370 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -452.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.093169 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -140.989 Base-Backbone interact. energy: 0.887 local terms energy: -141.782351 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 16.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -440.549236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.772491 (E_RNA) where: Base-Base interactions energy: -311.908 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.092 local terms energy: -141.772641 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 13.223 (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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -389.171715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.171715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.367434 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -99.349 Base-Backbone interact. energy: 0.654 local terms energy: -137.308266 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -358.152315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.367208 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -98.020 Base-Backbone interact. energy: -1.845 local terms energy: -126.565793 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -277.853861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.823636 (E_RNA) where: Base-Base interactions energy: -183.595 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.084 local terms energy: -100.144859 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -235.549439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.549439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113413 (E_RNA) where: Base-Base interactions energy: -149.575 where: short stacking energy: -63.164 Base-Backbone interact. energy: 1.522 local terms energy: -99.060086 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -148.837146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.837146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.776283 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.298 local terms energy: -87.044729 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -116.927421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.927421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515539 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.207 local terms energy: -75.584340 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -461.330610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715688 (E_RNA) where: Base-Base interactions energy: -320.343 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.110 local terms energy: -155.262675 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 14.385 (S_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: 0.950000 Total energy: -453.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.156808 (E_RNA) where: Base-Base interactions energy: -314.831 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.759 local terms energy: -151.567407 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -455.553366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188116 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.240 local terms energy: -150.604807 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 16.635 (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: 448 Temperature: 1.050000 Total energy: -441.372721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.372721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.654049 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.861 local terms energy: -137.718885 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 16.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -376.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874484 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -111.462 Base-Backbone interact. energy: -1.440 local terms energy: -124.292559 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 19.132 (S_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: 448 Temperature: 1.150000 Total energy: -378.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072801 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.197 local terms energy: -130.816494 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 13.543 (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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -237.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.194903 (E_RNA) where: Base-Base interactions energy: -158.659 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.523 local terms energy: -88.012244 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -288.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.632277 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -84.119 Base-Backbone interact. energy: -1.012 local terms energy: -123.260575 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 21.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -156.525360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.525360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.279178 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -46.186 Base-Backbone interact. energy: -1.372 local terms energy: -82.803666 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -3.413 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -145.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.211223 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.147 local terms energy: -72.810396 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -463.901789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.901789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588601 (E_RNA) where: Base-Base interactions energy: -326.666 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.059 local terms energy: -151.863662 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -454.222151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.222151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.827118 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.014 local terms energy: -145.602665 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 15.605 (S_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: 1.000000 Total energy: -460.377043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.377043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.567044 (E_RNA) where: Base-Base interactions energy: -315.837 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.195 local terms energy: -156.535395 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -435.311913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.311913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.177753 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.004 local terms energy: -140.544846 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 11.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -396.175333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.175333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.697777 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -120.254 Base-Backbone interact. energy: 2.276 local terms energy: -129.515248 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -347.282164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.282164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.373032 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.413 local terms energy: -121.964619 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 12.091 (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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -237.881637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.881637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.698129 (E_RNA) where: Base-Base interactions energy: -137.485 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.376 local terms energy: -114.837410 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 14.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -324.952132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.952132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352338 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -97.436 Base-Backbone interact. energy: 0.486 local terms energy: -113.827077 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 12.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -162.800964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.800964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.049204 (E_RNA) where: Base-Base interactions energy: -84.138 where: short stacking energy: -41.826 Base-Backbone interact. energy: 0.368 local terms energy: -86.279724 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -113.430548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.430548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.004091 (E_RNA) where: Base-Base interactions energy: -54.917 where: short stacking energy: -40.776 Base-Backbone interact. energy: 0.948 local terms energy: -70.035021 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -464.547744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537952 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.112 local terms energy: -145.630380 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -447.631717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502658 (E_RNA) where: Base-Base interactions energy: -319.512 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.057 local terms energy: -145.046806 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 15.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -450.353827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560253 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.059 local terms energy: -147.731402 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -440.016100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.016100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.671152 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.018 local terms energy: -149.115961 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -402.853031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.007637 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.258 local terms energy: -130.487061 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 14.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -347.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.227656 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.448 local terms energy: -123.995102 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -343.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.398041 (E_RNA) where: Base-Base interactions energy: -234.528 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.308 local terms energy: -120.561567 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 12.335 (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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -213.862257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.862257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.646074 (E_RNA) where: Base-Base interactions energy: -124.391 where: short stacking energy: -73.413 Base-Backbone interact. energy: -1.121 local terms energy: -95.133999 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -153.411184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.411184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.711464 (E_RNA) where: Base-Base interactions energy: -85.206 where: short stacking energy: -36.788 Base-Backbone interact. energy: 0.713 local terms energy: -84.219331 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -128.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.409256 (E_RNA) where: Base-Base interactions energy: -58.955 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.008 local terms energy: -77.446342 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -457.716008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457696 (E_RNA) where: Base-Base interactions energy: -323.753 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.109 local terms energy: -145.266720 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 10.742 (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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -463.225652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.225652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680081 (E_RNA) where: Base-Base interactions energy: -329.168 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.060 local terms energy: -150.500966 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 16.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -442.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913773 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.011 local terms energy: -143.774382 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 15.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -396.294233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.982398 (E_RNA) where: Base-Base interactions energy: -281.159 where: short stacking energy: -114.226 Base-Backbone interact. energy: -1.266 local terms energy: -128.558014 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 14.688 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -417.205681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.533419 (E_RNA) where: Base-Base interactions energy: -294.964 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.268 local terms energy: -137.300645 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 15.328 (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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -339.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791673 (E_RNA) where: Base-Base interactions energy: -237.140 where: short stacking energy: -103.362 Base-Backbone interact. energy: 2.144 local terms energy: -120.795539 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 16.014 (S_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: 451 Temperature: 1.200000 Total energy: -309.356414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.356414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.225334 (E_RNA) where: Base-Base interactions energy: -216.732 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.305 local terms energy: -109.187822 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 16.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -197.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050588 (E_RNA) where: Base-Base interactions energy: -113.098 where: short stacking energy: -45.853 Base-Backbone interact. energy: 0.271 local terms energy: -97.222902 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 12.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -128.417091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.417091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.578178 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.570 local terms energy: -76.514811 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -134.953253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.953253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.097393 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -31.207 Base-Backbone interact. energy: -1.471 local terms energy: -91.941887 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 10.144 (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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -466.234375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965796 (E_RNA) where: Base-Base interactions energy: -329.087 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.583 local terms energy: -153.433918 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -449.646345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.646345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662398 (E_RNA) where: Base-Base interactions energy: -305.301 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.103 local terms energy: -153.258993 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -456.071944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.071944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253382 (E_RNA) where: Base-Base interactions energy: -320.971 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.282 local terms energy: -148.379697 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -410.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.340546 (E_RNA) where: Base-Base interactions energy: -287.605 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.262 local terms energy: -135.997677 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -418.412226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.412226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435998 (E_RNA) where: Base-Base interactions energy: -303.752 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.621 local terms energy: -131.063109 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 17.024 (S_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: 452 Temperature: 1.150000 Total energy: -361.257315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.257315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.714174 (E_RNA) where: Base-Base interactions energy: -242.639 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.423 local terms energy: -133.652370 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 15.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -343.083913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.688003 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -109.816 Base-Backbone interact. energy: 0.950 local terms energy: -113.878173 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -191.559284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.559284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.430029 (E_RNA) where: Base-Base interactions energy: -108.628 where: short stacking energy: -54.878 Base-Backbone interact. energy: -1.186 local terms energy: -90.616289 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -139.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.680696 (E_RNA) where: Base-Base interactions energy: -60.674 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.573 local terms energy: -88.433388 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -132.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.326678 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -41.005 Base-Backbone interact. energy: 0.780 local terms energy: -81.612214 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 14.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -470.475074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658836 (E_RNA) where: Base-Base interactions energy: -322.318 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.419 local terms energy: -165.132627 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 17.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -454.914530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.914530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.305699 (E_RNA) where: Base-Base interactions energy: -310.047 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.462 local terms energy: -153.796593 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 9.391 (S_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: 453 Temperature: 1.000000 Total energy: -446.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.962122 (E_RNA) where: Base-Base interactions energy: -309.063 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.010 local terms energy: -153.889725 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 16.826 (S_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: 453 Temperature: 1.050000 Total energy: -419.024201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.548107 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.138 local terms energy: -139.717864 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -395.218351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.218351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.817600 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.532 local terms energy: -130.146056 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -368.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.918282 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.402 local terms energy: -116.701684 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 16.015 (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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -354.885969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.631812 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.003 local terms energy: -121.870683 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 10.746 (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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -222.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.884664 (E_RNA) where: Base-Base interactions energy: -142.754 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.118 local terms energy: -92.013093 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 12.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -153.140955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.140955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.582372 (E_RNA) where: Base-Base interactions energy: -79.015 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.384 local terms energy: -86.183089 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -121.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.717436 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.984 local terms energy: -82.112494 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 14.132 (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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -457.036202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.148827 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.744 local terms energy: -156.982503 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 8.113 (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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -464.242028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213689 (E_RNA) where: Base-Base interactions energy: -338.512 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.130 local terms energy: -146.056221 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 18.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -454.376339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.376339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257235 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.617 local terms energy: -152.855398 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -431.304760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.304760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.702088 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -127.037 Base-Backbone interact. energy: 0.471 local terms energy: -137.066715 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 14.397 (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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -391.582683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.582683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991706 (E_RNA) where: Base-Base interactions energy: -271.778 where: short stacking energy: -108.438 Base-Backbone interact. energy: -1.310 local terms energy: -131.079335 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -367.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.003475 (E_RNA) where: Base-Base interactions energy: -249.509 where: short stacking energy: -108.349 Base-Backbone interact. energy: 0.310 local terms energy: -134.804723 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 16.870 (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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -340.532208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.532208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.925240 (E_RNA) where: Base-Base interactions energy: -221.746 where: short stacking energy: -94.417 Base-Backbone interact. energy: -1.775 local terms energy: -128.404287 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -231.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.118181 (E_RNA) where: Base-Base interactions energy: -139.954 where: short stacking energy: -56.145 Base-Backbone interact. energy: 0.586 local terms energy: -99.750025 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -186.517790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.414871 (E_RNA) where: Base-Base interactions energy: -95.169 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.255 local terms energy: -94.990900 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -130.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.184085 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -34.701 Base-Backbone interact. energy: -0.763 local terms energy: -77.563654 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 13.477 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -458.420571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.420571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430973 (E_RNA) where: Base-Base interactions energy: -317.985 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.264 local terms energy: -148.182530 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -457.169688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.169688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514611 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.348 local terms energy: -140.197799 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -447.692056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.692056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.671955 (E_RNA) where: Base-Base interactions energy: -315.858 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.292 local terms energy: -145.933796 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -430.231058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.231058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.850095 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -128.428 Base-Backbone interact. energy: 2.780 local terms energy: -150.960553 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 13.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -408.310448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.310448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.457008 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.854 local terms energy: -134.327826 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -354.045577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.318570 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.537 local terms energy: -131.656952 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 12.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -344.374225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.987001 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.273 local terms energy: -117.060066 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -213.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.148260 (E_RNA) where: Base-Base interactions energy: -130.785 where: short stacking energy: -61.101 Base-Backbone interact. energy: 1.956 local terms energy: -94.319200 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -142.630163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.630163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.353183 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.889 local terms energy: -84.764645 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -133.223153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.223153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.305638 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.758 local terms energy: -88.330746 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -456.887401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242243 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.136 local terms energy: -140.090509 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 14.355 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -435.260376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.260376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672416 (E_RNA) where: Base-Base interactions energy: -300.904 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.025 local terms energy: -144.743938 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -445.141788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153038 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.005 local terms energy: -139.751086 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 11.011 (S_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: 456 Temperature: 1.050000 Total energy: -429.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.495612 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.313 local terms energy: -136.563115 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -399.508379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.508379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.720202 (E_RNA) where: Base-Base interactions energy: -275.054 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.151 local terms energy: -141.515371 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 17.212 (S_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: 456 Temperature: 1.150000 Total energy: -354.460467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.460467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631172 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.159 local terms energy: -116.331879 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 16.171 (S_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: 456 Temperature: 1.200000 Total energy: -362.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.523364 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.225 local terms energy: -112.332947 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 12.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -228.014401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.014401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.936234 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -62.576 Base-Backbone interact. energy: -3.007 local terms energy: -86.933761 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -152.432492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.709315 (E_RNA) where: Base-Base interactions energy: -83.053 where: short stacking energy: -43.499 Base-Backbone interact. energy: -1.392 local terms energy: -85.359417 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 16.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -145.237243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.237243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.389907 (E_RNA) where: Base-Base interactions energy: -76.393 where: short stacking energy: -52.212 Base-Backbone interact. energy: -1.041 local terms energy: -81.955863 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 14.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -471.668038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.668038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217845 (E_RNA) where: Base-Base interactions energy: -340.602 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.351 local terms energy: -145.265355 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 14.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -452.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398944 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.278 local terms energy: -145.494710 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 16.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -422.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.177629 (E_RNA) where: Base-Base interactions energy: -292.399 where: short stacking energy: -128.021 Base-Backbone interact. energy: 0.995 local terms energy: -143.050453 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -407.888139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.238808 (E_RNA) where: Base-Base interactions energy: -284.483 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.612 local terms energy: -135.143956 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -427.612128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.612128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.697869 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.842 local terms energy: -143.433790 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -396.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.236568 (E_RNA) where: Base-Base interactions energy: -281.862 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.269 local terms energy: -127.926167 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -374.321981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.321981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.729796 (E_RNA) where: Base-Base interactions energy: -261.764 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.210 local terms energy: -129.755873 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -245.462543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.462543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137460 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.593 local terms energy: -109.342515 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -144.755094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.755094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266272 (E_RNA) where: Base-Base interactions energy: -70.948 where: short stacking energy: -57.708 Base-Backbone interact. energy: -1.672 local terms energy: -85.646646 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -153.159774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.159774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022780 (E_RNA) where: Base-Base interactions energy: -85.637 where: short stacking energy: -37.614 Base-Backbone interact. energy: 0.805 local terms energy: -87.046091 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 17.863 (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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -479.631242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459269 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.335 local terms energy: -154.459886 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 13.828 (S_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: 458 Temperature: 0.950000 Total energy: -467.544616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.544616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.668678 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.681 local terms energy: -152.439627 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -432.897833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.897833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.356451 (E_RNA) where: Base-Base interactions energy: -305.779 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.793 local terms energy: -136.784554 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -393.090407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.090407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.601257 (E_RNA) where: Base-Base interactions energy: -273.230 where: short stacking energy: -106.191 Base-Backbone interact. energy: 0.362 local terms energy: -131.732745 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 11.511 (S_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: 458 Temperature: 1.100000 Total energy: -409.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.850187 (E_RNA) where: Base-Base interactions energy: -305.750 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.535 local terms energy: -122.103056 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 18.392 (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: 458 Temperature: 1.150000 Total energy: -376.059475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.059475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394161 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.856 local terms energy: -128.076282 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -387.779248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.169345 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.012 local terms energy: -136.198821 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 22.390 (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: 458 Temperature: 1.250000 Total energy: -264.392846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.392846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.821558 (E_RNA) where: Base-Base interactions energy: -157.864 where: short stacking energy: -60.530 Base-Backbone interact. energy: 1.387 local terms energy: -117.344560 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -144.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048778 (E_RNA) where: Base-Base interactions energy: -71.886 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.534 local terms energy: -81.628714 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -0.258 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -151.550832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.594101 (E_RNA) where: Base-Base interactions energy: -81.339 where: short stacking energy: -54.492 Base-Backbone interact. energy: -0.250 local terms energy: -86.005213 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 16.043 (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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -478.625051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811899 (E_RNA) where: Base-Base interactions energy: -345.886 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.254 local terms energy: -150.672015 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 18.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -439.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.997958 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.533 local terms energy: -143.865113 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 14.653 (S_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: 459 Temperature: 1.000000 Total energy: -448.858987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.858987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.334553 (E_RNA) where: Base-Base interactions energy: -323.267 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.684 local terms energy: -138.383579 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 13.476 (S_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: 459 Temperature: 1.050000 Total energy: -389.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.808654 (E_RNA) where: Base-Base interactions energy: -272.116 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.519 local terms energy: -129.790423 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -395.779441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.779441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.156912 (E_RNA) where: Base-Base interactions energy: -271.736 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.233 local terms energy: -136.188525 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -402.014602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.014602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.969349 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.240 local terms energy: -139.847270 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 20.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -331.692021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.447979 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -104.104 Base-Backbone interact. energy: 1.268 local terms energy: -112.371891 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -270.892701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.892701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.956220 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -68.587 Base-Backbone interact. energy: -1.138 local terms energy: -104.287449 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -143.724878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.377807 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -41.868 Base-Backbone interact. energy: -1.735 local terms energy: -86.588305 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -134.253479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.253479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.496555 (E_RNA) where: Base-Base interactions energy: -59.370 where: short stacking energy: -42.717 Base-Backbone interact. energy: 0.623 local terms energy: -86.217943 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -469.698017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482365 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.654 local terms energy: -151.124006 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 14.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -443.705744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433945 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.301 local terms energy: -137.061651 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -445.676027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.156120 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.033 local terms energy: -151.292267 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 13.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -406.905192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.905192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918116 (E_RNA) where: Base-Base interactions energy: -288.078 where: short stacking energy: -120.949 Base-Backbone interact. energy: 2.094 local terms energy: -135.933755 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 15.013 (S_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: 460 Temperature: 1.100000 Total energy: -408.859894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.859894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963547 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -123.344 Base-Backbone interact. energy: 0.630 local terms energy: -138.558780 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 17.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -372.169849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079591 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.573 local terms energy: -131.188267 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -265.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542533 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.197 local terms energy: -109.308313 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -333.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585692 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -97.883 Base-Backbone interact. energy: -1.353 local terms energy: -127.843698 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 17.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -156.666963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.666963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.800099 (E_RNA) where: Base-Base interactions energy: -80.850 where: short stacking energy: -45.709 Base-Backbone interact. energy: 2.708 local terms energy: -90.658182 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -165.877633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.877633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.136197 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.285 local terms energy: -98.708898 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 5.259 (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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -464.441750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.174065 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.168 local terms energy: -149.963912 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 16.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -451.854040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.854040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933853 (E_RNA) where: Base-Base interactions energy: -305.783 where: short stacking energy: -131.608 Base-Backbone interact. energy: -1.022 local terms energy: -155.262667 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 10.080 (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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -441.312618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999985 (E_RNA) where: Base-Base interactions energy: -305.607 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.256 local terms energy: -143.219861 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -417.035850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.035850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.695401 (E_RNA) where: Base-Base interactions energy: -291.152 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.358 local terms energy: -142.185390 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 16.660 (S_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: 461 Temperature: 1.100000 Total energy: -405.034147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.034147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.162507 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.054 local terms energy: -137.536897 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 15.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -381.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.475286 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.270 local terms energy: -137.103433 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 14.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -232.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.895048 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -62.716 Base-Backbone interact. energy: 1.904 local terms energy: -105.211586 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -329.783729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.783729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.161836 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -102.879 Base-Backbone interact. energy: 0.266 local terms energy: -123.096344 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 21.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -142.155464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.155464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.292240 (E_RNA) where: Base-Base interactions energy: -64.320 where: short stacking energy: -36.588 Base-Backbone interact. energy: -2.169 local terms energy: -92.802638 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 17.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -168.633578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.633578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.796179 (E_RNA) where: Base-Base interactions energy: -90.021 where: short stacking energy: -57.266 Base-Backbone interact. energy: -0.404 local terms energy: -89.371645 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -467.399918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.399918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563938 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.059 local terms energy: -162.280649 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 13.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -460.863341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.863341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226153 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.024 local terms energy: -149.705360 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -444.651312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.227169 (E_RNA) where: Base-Base interactions energy: -304.296 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.043 local terms energy: -151.888205 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 11.576 (S_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: 462 Temperature: 1.050000 Total energy: -397.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.947864 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.366 local terms energy: -132.975038 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 14.358 (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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -374.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.496015 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.347 local terms energy: -126.825506 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 13.079 (S_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: 462 Temperature: 1.150000 Total energy: -418.905974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.905974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400821 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -131.881 Base-Backbone interact. energy: 0.326 local terms energy: -133.507698 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -292.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.413140 (E_RNA) where: Base-Base interactions energy: -203.353 where: short stacking energy: -72.663 Base-Backbone interact. energy: -1.071 local terms energy: -103.989789 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 15.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -206.328008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.328008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.065444 (E_RNA) where: Base-Base interactions energy: -103.887 where: short stacking energy: -64.090 Base-Backbone interact. energy: 0.095 local terms energy: -109.273456 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -166.238172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.238172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.023642 (E_RNA) where: Base-Base interactions energy: -96.481 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.337 local terms energy: -88.233028 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 18.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -130.449659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.541040 (E_RNA) where: Base-Base interactions energy: -54.662 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.213 local terms energy: -88.665650 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 3.602 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -454.836101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.836101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470405 (E_RNA) where: Base-Base interactions energy: -321.326 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.733 local terms energy: -146.199831 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -472.527545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169452 (E_RNA) where: Base-Base interactions energy: -337.001 where: short stacking energy: -145.163 Base-Backbone interact. energy: 0.071 local terms energy: -154.239396 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 18.642 (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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -429.774040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.774040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.830109 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.211 local terms energy: -140.620187 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -365.417367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517082 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -96.336 Base-Backbone interact. energy: 4.745 local terms energy: -128.402334 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 17.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -395.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.776762 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.136 local terms energy: -132.455942 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 16.668 (S_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: 463 Temperature: 1.150000 Total energy: -395.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109213 (E_RNA) where: Base-Base interactions energy: -273.452 where: short stacking energy: -122.469 Base-Backbone interact. energy: 0.412 local terms energy: -137.068834 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 14.765 (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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -350.535476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.535476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.267804 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.684 local terms energy: -120.396247 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 11.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -164.820284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.820284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.958522 (E_RNA) where: Base-Base interactions energy: -93.381 where: short stacking energy: -55.049 Base-Backbone interact. energy: -0.192 local terms energy: -83.385629 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -173.666375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.666375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.119326 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.140 local terms energy: -99.184304 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -125.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.964063 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -38.984 Base-Backbone interact. energy: -1.047 local terms energy: -70.018442 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: 9.746 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -470.903424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535351 (E_RNA) where: Base-Base interactions energy: -338.813 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.037 local terms energy: -146.684885 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 14.632 (S_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: 464 Temperature: 0.950000 Total energy: -460.639388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746397 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.246 local terms energy: -148.219887 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 10.107 (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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -433.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.973534 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.716 local terms energy: -141.449637 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -347.811349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.811349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.143207 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -103.396 Base-Backbone interact. energy: -1.150 local terms energy: -131.323027 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 14.332 (S_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: 464 Temperature: 1.100000 Total energy: -407.694101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.694101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.878579 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.211 local terms energy: -122.058761 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 15.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -383.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.010546 (E_RNA) where: Base-Base interactions energy: -273.494 where: short stacking energy: -111.629 Base-Backbone interact. energy: -1.025 local terms energy: -130.204887 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 20.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -394.205582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.205582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.302826 (E_RNA) where: Base-Base interactions energy: -278.164 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.763 local terms energy: -129.375313 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -164.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.662012 (E_RNA) where: Base-Base interactions energy: -91.375 where: short stacking energy: -59.422 Base-Backbone interact. energy: 0.362 local terms energy: -84.648418 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -181.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.839701 (E_RNA) where: Base-Base interactions energy: -89.737 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.340 local terms energy: -97.762556 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -152.897116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.897116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.674204 (E_RNA) where: Base-Base interactions energy: -76.984 where: short stacking energy: -55.370 Base-Backbone interact. energy: 2.095 local terms energy: -89.784858 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 11.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -473.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339627 (E_RNA) where: Base-Base interactions energy: -343.587 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.026 local terms energy: -144.726238 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 15.125 (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: 465 Temperature: 0.950000 Total energy: -461.013070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.013070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116340 (E_RNA) where: Base-Base interactions energy: -320.651 where: short stacking energy: -134.274 Base-Backbone interact. energy: 1.332 local terms energy: -152.796680 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 11.103 (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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -441.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.464859 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.099 local terms energy: -146.142816 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -423.340705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.019835 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.676 local terms energy: -143.626522 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 12.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -348.828777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652172 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.250 local terms energy: -121.745708 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 12.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -410.622924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.622924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.543904 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.847 local terms energy: -122.165650 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 14.921 (S_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: 465 Temperature: 1.200000 Total energy: -360.128467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530005 (E_RNA) where: Base-Base interactions energy: -256.268 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.266 local terms energy: -118.995566 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 15.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -173.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.352984 (E_RNA) where: Base-Base interactions energy: -98.872 where: short stacking energy: -62.153 Base-Backbone interact. energy: 0.393 local terms energy: -92.874281 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -179.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.857578 (E_RNA) where: Base-Base interactions energy: -106.278 where: short stacking energy: -39.710 Base-Backbone interact. energy: 1.027 local terms energy: -82.606276 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -129.851497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.851497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.604115 (E_RNA) where: Base-Base interactions energy: -62.599 where: short stacking energy: -25.380 Base-Backbone interact. energy: -1.371 local terms energy: -78.633628 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 5.481 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -470.996132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796639 (E_RNA) where: Base-Base interactions energy: -339.971 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.005 local terms energy: -151.026791 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 19.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -459.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248419 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.095 local terms energy: -146.444378 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -445.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.428310 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.934 local terms energy: -139.167921 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 15.972 (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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -420.363580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.363580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.655184 (E_RNA) where: Base-Base interactions energy: -287.989 where: short stacking energy: -119.671 Base-Backbone interact. energy: 1.348 local terms energy: -145.014348 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -421.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.165486 (E_RNA) where: Base-Base interactions energy: -295.576 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.078 local terms energy: -139.469600 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -332.488659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.488659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837682 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -84.487 Base-Backbone interact. energy: 0.442 local terms energy: -118.072438 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -338.510595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820381 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.559 local terms energy: -112.601477 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -215.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.577159 (E_RNA) where: Base-Base interactions energy: -127.836 where: short stacking energy: -60.359 Base-Backbone interact. energy: 1.944 local terms energy: -103.684932 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 14.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -159.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.420197 (E_RNA) where: Base-Base interactions energy: -81.212 where: short stacking energy: -37.480 Base-Backbone interact. energy: -0.705 local terms energy: -89.503609 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -132.010532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.466413 (E_RNA) where: Base-Base interactions energy: -53.370 where: short stacking energy: -46.423 Base-Backbone interact. energy: -1.299 local terms energy: -87.797154 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -465.458275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.458275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354966 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.467 local terms energy: -149.082494 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -455.656217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.656217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370679 (E_RNA) where: Base-Base interactions energy: -320.236 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.086 local terms energy: -151.049197 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 15.714 (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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -441.620914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.620914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.934493 (E_RNA) where: Base-Base interactions energy: -311.726 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.145 local terms energy: -143.063191 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -424.151963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.151963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.111151 (E_RNA) where: Base-Base interactions energy: -300.920 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.988 local terms energy: -136.204034 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -430.935977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.725771 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.946 local terms energy: -136.386072 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -323.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.052789 (E_RNA) where: Base-Base interactions energy: -229.231 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.199 local terms energy: -109.622083 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 15.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -322.949948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.871838 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -87.922 Base-Backbone interact. energy: -1.198 local terms energy: -110.001781 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -237.111142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.498691 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.874 local terms energy: -98.700008 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 17.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -150.398309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.705200 (E_RNA) where: Base-Base interactions energy: -91.043 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.797 local terms energy: -68.864849 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -128.140478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.140478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.267083 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.392 local terms energy: -78.259741 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 17.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -468.368074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179471 (E_RNA) where: Base-Base interactions energy: -336.303 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.093 local terms energy: -150.817419 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -444.327819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.327819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662485 (E_RNA) where: Base-Base interactions energy: -308.619 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.020 local terms energy: -150.627745 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 14.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -437.560664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.560664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881741 (E_RNA) where: Base-Base interactions energy: -306.789 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.176 local terms energy: -143.917553 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 13.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -416.027837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.027837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.537089 (E_RNA) where: Base-Base interactions energy: -295.502 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.065 local terms energy: -135.969947 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -412.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.163682 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.077 local terms energy: -131.596452 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -326.338912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.338912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.358241 (E_RNA) where: Base-Base interactions energy: -226.598 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.686 local terms energy: -114.074876 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 15.019 (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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -375.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160220 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.189 local terms energy: -119.486797 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -196.488047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.488047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.380216 (E_RNA) where: Base-Base interactions energy: -113.443 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.460 local terms energy: -101.476829 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 18.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -166.435367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.435367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.792878 (E_RNA) where: Base-Base interactions energy: -82.493 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.243 local terms energy: -95.057359 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 11.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -148.040529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.693187 (E_RNA) where: Base-Base interactions energy: -64.305 where: short stacking energy: -43.679 Base-Backbone interact. energy: -0.329 local terms energy: -96.059088 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -483.358331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.358331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424559 (E_RNA) where: Base-Base interactions energy: -340.638 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.000 local terms energy: -165.786377 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 23.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -454.546801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.546801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989371 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.392 local terms energy: -148.888330 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -438.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.672346 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -130.389 Base-Backbone interact. energy: 0.199 local terms energy: -138.303085 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 20.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -411.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494506 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.199 local terms energy: -132.190340 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 15.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -392.923043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.069471 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -122.139 Base-Backbone interact. energy: -1.058 local terms energy: -130.836999 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 14.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -387.060968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.801957 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.109 local terms energy: -132.986503 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 11.741 (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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -324.142494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.741347 (E_RNA) where: Base-Base interactions energy: -224.959 where: short stacking energy: -92.559 Base-Backbone interact. energy: 1.417 local terms energy: -116.198862 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 15.599 (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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -195.103299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.103299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916111 (E_RNA) where: Base-Base interactions energy: -115.962 where: short stacking energy: -60.805 Base-Backbone interact. energy: -2.232 local terms energy: -92.722657 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 15.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -153.497590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.497590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.363373 (E_RNA) where: Base-Base interactions energy: -75.860 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.319 local terms energy: -95.183550 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 17.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -192.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515812 (E_RNA) where: Base-Base interactions energy: -112.086 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.387 local terms energy: -90.043767 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 9.719 (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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -481.797841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.797841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962384 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.212 local terms energy: -161.711424 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 19.165 (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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -458.687621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.687621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.675450 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -143.732 Base-Backbone interact. energy: -1.043 local terms energy: -143.390568 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 14.988 (S_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: 470 Temperature: 1.000000 Total energy: -416.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.890259 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.011 local terms energy: -135.877498 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -435.361401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.361401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572182 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.024 local terms energy: -139.028451 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 14.211 (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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -395.412108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.412108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.987679 (E_RNA) where: Base-Base interactions energy: -279.443 where: short stacking energy: -121.274 Base-Backbone interact. energy: 0.856 local terms energy: -132.401059 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -399.338679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.338679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.294559 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.034 local terms energy: -138.552905 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 13.956 (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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -315.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334074 (E_RNA) where: Base-Base interactions energy: -209.248 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.037 local terms energy: -124.049386 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 18.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -214.683110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.683110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968781 (E_RNA) where: Base-Base interactions energy: -132.618 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.606 local terms energy: -90.744788 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -209.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203315 (E_RNA) where: Base-Base interactions energy: -114.924 where: short stacking energy: -70.172 Base-Backbone interact. energy: -0.488 local terms energy: -98.791101 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -196.380056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.795195 (E_RNA) where: Base-Base interactions energy: -117.243 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.028 local terms energy: -93.345081 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 13.415 (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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -487.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551663 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.457 local terms energy: -155.657589 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 19.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -439.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335502 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.202 local terms energy: -139.368723 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 14.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -443.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.490330 (E_RNA) where: Base-Base interactions energy: -315.534 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.080 local terms energy: -140.875567 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 12.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -437.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367416 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.342 local terms energy: -138.065865 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 17.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -382.702396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.702396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.408674 (E_RNA) where: Base-Base interactions energy: -277.412 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.352 local terms energy: -120.068556 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -377.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.457694 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.015 local terms energy: -127.245652 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 18.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -322.551469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.551469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.789980 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.170 local terms energy: -113.695443 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -198.701551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.701551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.182747 (E_RNA) where: Base-Base interactions energy: -113.079 where: short stacking energy: -45.070 Base-Backbone interact. energy: 0.639 local terms energy: -96.741837 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -219.955418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.322939 (E_RNA) where: Base-Base interactions energy: -139.440 where: short stacking energy: -57.371 Base-Backbone interact. energy: 0.326 local terms energy: -90.208687 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -211.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.119239 (E_RNA) where: Base-Base interactions energy: -127.602 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.871 local terms energy: -90.801546 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -456.297828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.276069 (E_RNA) where: Base-Base interactions energy: -318.014 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.769 local terms energy: -154.833412 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 15.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -462.749646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.725802 (E_RNA) where: Base-Base interactions energy: -328.608 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.007 local terms energy: -152.110052 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 17.976 (S_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: 1.000000 Total energy: -444.321385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.321385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.215701 (E_RNA) where: Base-Base interactions energy: -319.591 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.024 local terms energy: -142.600261 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 17.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -429.329725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.329725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.034125 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.024 local terms energy: -139.284635 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 12.704 (S_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: 472 Temperature: 1.100000 Total energy: -359.125517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.125517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947934 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.506 local terms energy: -135.012019 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 12.822 (S_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: 472 Temperature: 1.150000 Total energy: -418.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201024 (E_RNA) where: Base-Base interactions energy: -292.790 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.603 local terms energy: -142.257758 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 16.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -306.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.995919 (E_RNA) where: Base-Base interactions energy: -199.712 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.495 local terms energy: -120.788929 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -188.488020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.488020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241440 (E_RNA) where: Base-Base interactions energy: -108.564 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.946 local terms energy: -85.731608 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -203.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.479317 (E_RNA) where: Base-Base interactions energy: -126.866 where: short stacking energy: -61.183 Base-Backbone interact. energy: -2.015 local terms energy: -89.995550 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -184.640024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761061 (E_RNA) where: Base-Base interactions energy: -120.183 where: short stacking energy: -61.424 Base-Backbone interact. energy: 0.369 local terms energy: -83.946629 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 19.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -456.711771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.711771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371931 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.448 local terms energy: -154.452454 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -476.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.710590 (E_RNA) where: Base-Base interactions energy: -330.388 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.657 local terms energy: -161.687490 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -448.989561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.989561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.515339 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.003 local terms energy: -151.338368 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 16.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -441.450049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.450049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356367 (E_RNA) where: Base-Base interactions energy: -301.989 where: short stacking energy: -125.881 Base-Backbone interact. energy: -1.448 local terms energy: -146.937158 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -351.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189446 (E_RNA) where: Base-Base interactions energy: -242.373 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.562 local terms energy: -124.254329 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 15.981 (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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -413.268396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.268396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.041331 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.295 local terms energy: -131.735335 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -319.554151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.554151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423201 (E_RNA) where: Base-Base interactions energy: -219.292 where: short stacking energy: -93.673 Base-Backbone interact. energy: -1.496 local terms energy: -110.635187 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -211.432199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.432199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.098059 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -55.586 Base-Backbone interact. energy: -1.022 local terms energy: -87.290897 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -170.053679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.053679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.944753 (E_RNA) where: Base-Base interactions energy: -91.840 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.450 local terms energy: -91.654102 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 13.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -191.694729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.694729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.917660 (E_RNA) where: Base-Base interactions energy: -115.821 where: short stacking energy: -49.570 Base-Backbone interact. energy: -0.256 local terms energy: -85.840792 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -480.743094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.743094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510730 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.004 local terms energy: -157.145843 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 19.768 (S_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: 474 Temperature: 0.950000 Total energy: -451.566086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.566086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.204476 (E_RNA) where: Base-Base interactions energy: -326.800 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.345 local terms energy: -140.078567 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 15.638 (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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -448.093799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.093799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047896 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.214 local terms energy: -146.676180 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 16.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -450.652995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785359 (E_RNA) where: Base-Base interactions energy: -314.349 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.468 local terms energy: -147.967954 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -416.554385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.222177 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -129.488 Base-Backbone interact. energy: 0.146 local terms energy: -131.273196 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -337.341754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.448801 (E_RNA) where: Base-Base interactions energy: -226.688 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.263 local terms energy: -124.498367 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -308.910169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.707494 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -79.535 Base-Backbone interact. energy: 2.396 local terms energy: -114.472597 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 13.797 (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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -189.530451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.530451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421651 (E_RNA) where: Base-Base interactions energy: -126.907 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.478 local terms energy: -70.036392 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -212.372342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.372342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.086402 (E_RNA) where: Base-Base interactions energy: -141.767 where: short stacking energy: -50.889 Base-Backbone interact. energy: -1.082 local terms energy: -81.236818 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -175.151078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.723784 (E_RNA) where: Base-Base interactions energy: -100.976 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.644 local terms energy: -88.104592 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -482.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364840 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.012 local terms energy: -165.042487 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 20.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -456.580851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.580851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.214059 (E_RNA) where: Base-Base interactions energy: -318.857 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.297 local terms energy: -152.059262 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 14.633 (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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -452.643938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.643938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393144 (E_RNA) where: Base-Base interactions energy: -313.910 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.396 local terms energy: -156.087650 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -451.458492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.458492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.894821 (E_RNA) where: Base-Base interactions energy: -317.314 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.002 local terms energy: -145.578303 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -414.993599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.993599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.802538 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -124.211 Base-Backbone interact. energy: -1.324 local terms energy: -126.868309 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 16.809 (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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -331.183610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.183610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.628433 (E_RNA) where: Base-Base interactions energy: -238.336 where: short stacking energy: -106.578 Base-Backbone interact. energy: -1.055 local terms energy: -103.237109 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -337.437715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.437715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220062 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.113 local terms energy: -119.621535 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 15.782 (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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -206.362988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.221403 (E_RNA) where: Base-Base interactions energy: -122.637 where: short stacking energy: -39.626 Base-Backbone interact. energy: -1.222 local terms energy: -93.361725 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -207.989954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.989954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155440 (E_RNA) where: Base-Base interactions energy: -108.258 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.976 local terms energy: -101.921684 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -141.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.732590 (E_RNA) where: Base-Base interactions energy: -74.144 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.507 local terms energy: -75.081640 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 8.605 (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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -492.346190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.641044 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.759 local terms energy: -161.114765 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 16.295 (S_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: 476 Temperature: 0.950000 Total energy: -447.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983521 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.283 local terms energy: -148.169561 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 15.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -454.873269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.957180 (E_RNA) where: Base-Base interactions energy: -319.592 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.338 local terms energy: -152.393931 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 17.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -445.948144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.948144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190611 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -135.197 Base-Backbone interact. energy: 1.638 local terms energy: -151.718960 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -445.247713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.247713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740152 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.014 local terms energy: -142.536385 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -328.651120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.508856 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -92.891 Base-Backbone interact. energy: 3.254 local terms energy: -113.844443 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -322.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.583818 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.348 local terms energy: -116.656467 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 13.936 (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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -208.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.603366 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -51.623 Base-Backbone interact. energy: 0.804 local terms energy: -88.523328 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -206.528630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.261776 (E_RNA) where: Base-Base interactions energy: -120.998 where: short stacking energy: -68.604 Base-Backbone interact. energy: -3.164 local terms energy: -90.292906 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -133.236960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.236960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811798 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -42.398 Base-Backbone interact. energy: 2.022 local terms energy: -85.716198 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -471.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.832737 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.238 local terms energy: -161.923934 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -438.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.711768 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.019 local terms energy: -144.440885 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -445.743547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.902281 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -133.706 Base-Backbone interact. energy: -1.569 local terms energy: -159.611562 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 16.159 (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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -430.870580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.008504 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -126.961 Base-Backbone interact. energy: 1.450 local terms energy: -140.738208 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -423.515260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.860058 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -137.298 Base-Backbone interact. energy: 0.130 local terms energy: -140.882790 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -337.971430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965819 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.348 local terms energy: -111.262969 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -334.968452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.968452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.876012 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.616 local terms energy: -129.661006 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -219.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.081045 (E_RNA) where: Base-Base interactions energy: -130.635 where: short stacking energy: -70.326 Base-Backbone interact. energy: -0.775 local terms energy: -93.751629 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -215.733028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172809 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -69.560 Base-Backbone interact. energy: 0.032 local terms energy: -91.954410 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -153.626678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.786406 (E_RNA) where: Base-Base interactions energy: -76.215 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.909 local terms energy: -85.661813 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -471.229901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825011 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.541 local terms energy: -154.294641 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 21.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -448.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.530106 (E_RNA) where: Base-Base interactions energy: -317.269 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.081 local terms energy: -143.180064 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -449.612308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.612308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481598 (E_RNA) where: Base-Base interactions energy: -310.201 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.278 local terms energy: -151.989962 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -430.862032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.862032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.459741 (E_RNA) where: Base-Base interactions energy: -313.878 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.802 local terms energy: -128.779550 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 12.598 (S_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: 478 Temperature: 1.100000 Total energy: -415.155282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.155282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.090505 (E_RNA) where: Base-Base interactions energy: -289.433 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.130 local terms energy: -143.757586 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 16.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -340.629923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.823107 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -95.032 Base-Backbone interact. energy: -0.093 local terms energy: -122.070855 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -234.892802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.107685 (E_RNA) where: Base-Base interactions energy: -133.162 where: short stacking energy: -80.005 Base-Backbone interact. energy: 2.245 local terms energy: -108.189944 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -354.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.227189 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -104.314 Base-Backbone interact. energy: 1.743 local terms energy: -104.909930 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 15.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -193.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.763567 (E_RNA) where: Base-Base interactions energy: -106.406 where: short stacking energy: -59.384 Base-Backbone interact. energy: -1.626 local terms energy: -98.731072 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -144.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.991683 (E_RNA) where: Base-Base interactions energy: -57.311 where: short stacking energy: -25.865 Base-Backbone interact. energy: 2.116 local terms energy: -94.797013 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -474.595282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.595282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.561166 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.745 local terms energy: -142.212632 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 16.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -451.761316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.951227 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.335 local terms energy: -142.576132 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 14.190 (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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -440.466886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.101332 (E_RNA) where: Base-Base interactions energy: -311.595 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.169 local terms energy: -140.337410 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 11.634 (S_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: 479 Temperature: 1.050000 Total energy: -430.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.145468 (E_RNA) where: Base-Base interactions energy: -302.864 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.088 local terms energy: -140.193586 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 12.729 (S_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: 479 Temperature: 1.100000 Total energy: -415.608032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.207548 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -123.262 Base-Backbone interact. energy: 3.277 local terms energy: -131.124163 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 13.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -334.220646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.893454 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.500 local terms energy: -120.083400 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 13.673 (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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -220.134783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.963383 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.310 local terms energy: -104.719116 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 7.829 (S_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: 479 Temperature: 1.250000 Total energy: -373.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331393 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -95.377 Base-Backbone interact. energy: 0.032 local terms energy: -121.390758 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 14.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -204.849360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.849360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.532980 (E_RNA) where: Base-Base interactions energy: -131.787 where: short stacking energy: -67.019 Base-Backbone interact. energy: 1.559 local terms energy: -95.305703 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 20.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -139.153432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.153432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.682637 (E_RNA) where: Base-Base interactions energy: -82.070 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.536 local terms energy: -70.076769 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -460.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194293 (E_RNA) where: Base-Base interactions energy: -318.901 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.055 local terms energy: -156.238240 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 14.383 (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: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -467.691018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.691018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.295635 (E_RNA) where: Base-Base interactions energy: -340.924 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.203 local terms energy: -148.346837 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 20.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -440.550007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.550007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.563651 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.002 local terms energy: -136.975184 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -438.870708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.870708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.287249 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.829 local terms energy: -146.223846 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -439.172814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094814 (E_RNA) where: Base-Base interactions energy: -310.934 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.372 local terms energy: -140.789291 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 12.922 (S_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: 480 Temperature: 1.150000 Total energy: -324.123969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.123969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.878840 (E_RNA) where: Base-Base interactions energy: -220.518 where: short stacking energy: -100.135 Base-Backbone interact. energy: -0.542 local terms energy: -121.819191 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 18.755 (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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -344.646187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.802068 (E_RNA) where: Base-Base interactions energy: -257.476 where: short stacking energy: -105.136 Base-Backbone interact. energy: 7.355 local terms energy: -110.928173 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 16.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -192.434157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.434157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.104198 (E_RNA) where: Base-Base interactions energy: -101.051 where: short stacking energy: -68.869 Base-Backbone interact. energy: 0.498 local terms energy: -98.551462 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -166.319470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.319470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747900 (E_RNA) where: Base-Base interactions energy: -97.303 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.345 local terms energy: -86.100303 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -135.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.260493 (E_RNA) where: Base-Base interactions energy: -65.498 where: short stacking energy: -41.062 Base-Backbone interact. energy: -1.240 local terms energy: -83.522542 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 0.996 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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -457.640985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.494521 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.002 local terms energy: -153.898607 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 12.854 (S_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: 481 Temperature: 0.950000 Total energy: -449.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.577124 (E_RNA) where: Base-Base interactions energy: -313.380 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.988 local terms energy: -148.340050 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -454.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823229 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.646 local terms energy: -147.534621 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 18.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -430.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.324935 (E_RNA) where: Base-Base interactions energy: -306.524 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.237 local terms energy: -138.564287 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 14.782 (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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -439.279217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.279217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.763428 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.314 local terms energy: -140.583226 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -360.885045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.885045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207382 (E_RNA) where: Base-Base interactions energy: -247.942 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.112 local terms energy: -120.153518 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 7.322 (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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -309.090410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.415945 (E_RNA) where: Base-Base interactions energy: -214.287 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.398 local terms energy: -109.731112 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -241.216101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.216101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.218103 (E_RNA) where: Base-Base interactions energy: -156.413 where: short stacking energy: -76.736 Base-Backbone interact. energy: -1.221 local terms energy: -95.583700 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -186.932979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.932979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685952 (E_RNA) where: Base-Base interactions energy: -93.708 where: short stacking energy: -56.968 Base-Backbone interact. energy: 1.053 local terms energy: -104.031271 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -137.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.585554 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -45.658 Base-Backbone interact. energy: 0.182 local terms energy: -82.601085 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 20.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -461.247519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963908 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.015 local terms energy: -159.576852 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -445.908586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.908586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.686472 (E_RNA) where: Base-Base interactions energy: -310.088 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.361 local terms energy: -148.237855 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -463.141005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258202 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.027 local terms energy: -150.714711 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -451.654311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749085 (E_RNA) where: Base-Base interactions energy: -316.086 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.353 local terms energy: -146.309762 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -394.762321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.366411 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -116.364 Base-Backbone interact. energy: 0.268 local terms energy: -119.110833 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 12.604 (S_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: 482 Temperature: 1.150000 Total energy: -406.749678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.749678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.665117 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -127.663 Base-Backbone interact. energy: -0.298 local terms energy: -132.223430 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 10.915 (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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -301.704297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.704297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.823628 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -86.401 Base-Backbone interact. energy: 2.702 local terms energy: -104.066116 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -278.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.481533 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.832 local terms energy: -106.570440 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -193.632919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.632919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.716525 (E_RNA) where: Base-Base interactions energy: -100.744 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.148 local terms energy: -102.824251 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -133.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.310954 (E_RNA) where: Base-Base interactions energy: -72.964 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.821 local terms energy: -74.526204 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -468.743944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475574 (E_RNA) where: Base-Base interactions energy: -336.129 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.584 local terms energy: -148.762151 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 16.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -471.010075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877652 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.593 local terms energy: -159.024986 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 16.868 (S_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: 483 Temperature: 1.000000 Total energy: -434.536358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.536358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615624 (E_RNA) where: Base-Base interactions energy: -309.607 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.154 local terms energy: -137.562044 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 12.079 (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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -447.566784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391616 (E_RNA) where: Base-Base interactions energy: -319.271 where: short stacking energy: -139.522 Base-Backbone interact. energy: -1.242 local terms energy: -140.878322 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -406.130559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.130559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.277091 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.242 local terms energy: -120.260828 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -401.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.251072 (E_RNA) where: Base-Base interactions energy: -288.276 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.814 local terms energy: -131.161214 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 18.667 (S_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: 483 Temperature: 1.200000 Total energy: -319.821206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.821206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.264291 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.640 local terms energy: -114.186699 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -327.400508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.400508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.137979 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.214 local terms energy: -102.448256 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 14.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -184.838447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.838447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256268 (E_RNA) where: Base-Base interactions energy: -109.285 where: short stacking energy: -48.613 Base-Backbone interact. energy: 1.670 local terms energy: -88.641191 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -128.490884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.490884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.378906 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -29.574 Base-Backbone interact. energy: 2.496 local terms energy: -101.125994 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 19.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -467.256529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.256529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511645 (E_RNA) where: Base-Base interactions energy: -330.882 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.128 local terms energy: -153.501481 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 17.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -477.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001190 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -145.614 Base-Backbone interact. energy: 0.722 local terms energy: -152.099530 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 15.264 (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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -454.300966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.808584 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.198 local terms energy: -145.524392 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -432.202521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.202521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.949035 (E_RNA) where: Base-Base interactions energy: -301.717 where: short stacking energy: -115.210 Base-Backbone interact. energy: 0.199 local terms energy: -144.430658 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 13.747 (S_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: 484 Temperature: 1.100000 Total energy: -412.679375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.679375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.702732 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.111 local terms energy: -128.573949 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -401.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.579232 (E_RNA) where: Base-Base interactions energy: -289.264 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.625 local terms energy: -127.534863 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 13.653 (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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -341.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.979510 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.222 local terms energy: -107.802485 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -301.839431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.839431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674685 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.639 local terms energy: -114.768841 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -139.540017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.540017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.431555 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -32.283 Base-Backbone interact. energy: -1.280 local terms energy: -75.795542 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: 10.432 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -151.309920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.309920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.943970 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.472 local terms energy: -71.438208 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -466.473646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.473646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287768 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.010 local terms energy: -158.457727 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 20.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -467.700373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324755 (E_RNA) where: Base-Base interactions energy: -323.615 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.531 local terms energy: -160.258022 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 16.624 (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: 485 Temperature: 1.000000 Total energy: -459.797499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.797499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.478414 (E_RNA) where: Base-Base interactions energy: -324.653 where: short stacking energy: -135.014 Base-Backbone interact. energy: -1.394 local terms energy: -142.430494 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -421.962576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.962576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.755784 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -117.209 Base-Backbone interact. energy: -0.297 local terms energy: -134.362053 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 15.793 (S_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: 485 Temperature: 1.100000 Total energy: -410.602197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.602197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.524891 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -106.509 Base-Backbone interact. energy: -0.621 local terms energy: -128.193792 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -407.103346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.431679 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.187 local terms energy: -128.290438 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 14.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -340.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.828618 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -103.462 Base-Backbone interact. energy: 0.794 local terms energy: -117.916737 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -240.283756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.283756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454450 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.304 local terms energy: -105.220950 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -164.186215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.421030 (E_RNA) where: Base-Base interactions energy: -94.270 where: short stacking energy: -52.667 Base-Backbone interact. energy: -1.121 local terms energy: -79.030079 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -160.826716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.826716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.180977 (E_RNA) where: Base-Base interactions energy: -73.257 where: short stacking energy: -49.250 Base-Backbone interact. energy: -0.908 local terms energy: -94.016009 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -481.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781994 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -138.615 Base-Backbone interact. energy: 0.217 local terms energy: -162.825095 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 13.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -460.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.344787 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.286 local terms energy: -143.495282 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 16.840 (S_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: 486 Temperature: 1.000000 Total energy: -445.762444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.762444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.082981 (E_RNA) where: Base-Base interactions energy: -305.722 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.233 local terms energy: -153.932263 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 13.321 (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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -429.370802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.370802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.067129 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.622 local terms energy: -151.680557 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 15.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -412.341099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.341099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034448 (E_RNA) where: Base-Base interactions energy: -289.557 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.315 local terms energy: -135.162175 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 12.693 (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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -395.425691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.969610 (E_RNA) where: Base-Base interactions energy: -292.107 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.902 local terms energy: -116.961269 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 14.544 (S_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: 486 Temperature: 1.200000 Total energy: -247.385617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.502840 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.297 local terms energy: -96.163021 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 6.117 (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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -298.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644573 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -86.215 Base-Backbone interact. energy: 0.925 local terms energy: -99.725618 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -163.473452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.473452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.163355 (E_RNA) where: Base-Base interactions energy: -83.402 where: short stacking energy: -42.480 Base-Backbone interact. energy: 3.655 local terms energy: -92.416285 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -141.813101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.813101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.207498 (E_RNA) where: Base-Base interactions energy: -48.953 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.583 local terms energy: -103.551565 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -480.661501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.661501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.324453 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.022 local terms energy: -165.449298 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 18.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -465.876522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.228376 (E_RNA) where: Base-Base interactions energy: -329.650 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.061 local terms energy: -150.364257 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -457.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628577 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.369 local terms energy: -149.580652 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 21.315 (S_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: 487 Temperature: 1.050000 Total energy: -433.102296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.347510 (E_RNA) where: Base-Base interactions energy: -303.102 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.085 local terms energy: -144.160631 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -43.904 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -413.890034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.890034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.979638 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -119.688 Base-Backbone interact. energy: 1.466 local terms energy: -128.889436 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 13.090 (S_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: 487 Temperature: 1.150000 Total energy: -387.020965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.130002 (E_RNA) where: Base-Base interactions energy: -261.573 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.660 local terms energy: -135.896681 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 11.109 (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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -269.682983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.563842 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -73.957 Base-Backbone interact. energy: -2.114 local terms energy: -114.523649 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 5.881 (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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -271.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.853341 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -80.917 Base-Backbone interact. energy: 0.195 local terms energy: -102.486813 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 16.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -165.848173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.848173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834470 (E_RNA) where: Base-Base interactions energy: -92.272 where: short stacking energy: -53.456 Base-Backbone interact. energy: -1.433 local terms energy: -86.129662 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -130.999643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.999643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.007251 (E_RNA) where: Base-Base interactions energy: -67.772 where: short stacking energy: -36.878 Base-Backbone interact. energy: 0.212 local terms energy: -81.482280 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 18.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -482.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.337124 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.223 local terms energy: -154.801912 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 17.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -465.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927162 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.324 local terms energy: -152.264695 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 14.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -454.616052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.616052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.208708 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -135.016 Base-Backbone interact. energy: 0.090 local terms energy: -151.992226 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -439.402775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.796312 (E_RNA) where: Base-Base interactions energy: -305.389 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.070 local terms energy: -144.337077 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -395.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.632785 (E_RNA) where: Base-Base interactions energy: -280.812 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.029 local terms energy: -130.301107 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -393.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622323 (E_RNA) where: Base-Base interactions energy: -271.958 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.373 local terms energy: -133.291293 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -310.794381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.794381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266337 (E_RNA) where: Base-Base interactions energy: -215.787 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.772 local terms energy: -111.677708 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -296.567260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.567260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.743894 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -88.145 Base-Backbone interact. energy: -2.595 local terms energy: -114.759557 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 13.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -146.387207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.387207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.621959 (E_RNA) where: Base-Base interactions energy: -75.808 where: short stacking energy: -55.668 Base-Backbone interact. energy: -1.058 local terms energy: -81.257213 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -151.741159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.741159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.201898 (E_RNA) where: Base-Base interactions energy: -81.304 where: short stacking energy: -55.630 Base-Backbone interact. energy: 0.148 local terms energy: -84.046097 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 13.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -481.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923774 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.223 local terms energy: -154.442069 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 17.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -461.178671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.178671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356108 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.070 local terms energy: -150.008432 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 15.177 (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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -448.646673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.646673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.687760 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.300 local terms energy: -145.035973 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -433.850441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.850441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.588438 (E_RNA) where: Base-Base interactions energy: -299.236 where: short stacking energy: -124.104 Base-Backbone interact. energy: -1.937 local terms energy: -146.415599 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 13.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -416.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.105713 (E_RNA) where: Base-Base interactions energy: -298.901 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.488 local terms energy: -134.426086 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 16.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -380.673010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.718482 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.541 local terms energy: -133.509920 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 14.045 (S_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: 489 Temperature: 1.200000 Total energy: -326.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.759365 (E_RNA) where: Base-Base interactions energy: -232.335 where: short stacking energy: -90.685 Base-Backbone interact. energy: 0.063 local terms energy: -110.488052 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 16.189 (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: 489 Temperature: 1.250000 Total energy: -310.964198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.260209 (E_RNA) where: Base-Base interactions energy: -213.820 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.904 local terms energy: -103.054973 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -168.955081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.955081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.020506 (E_RNA) where: Base-Base interactions energy: -84.670 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.441 local terms energy: -90.910350 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -160.565036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.565036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.114520 (E_RNA) where: Base-Base interactions energy: -81.151 where: short stacking energy: -50.947 Base-Backbone interact. energy: -0.902 local terms energy: -89.663532 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -479.982405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643942 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.004 local terms energy: -161.323438 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 18.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -456.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178533 (E_RNA) where: Base-Base interactions energy: -330.310 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.003 local terms energy: -143.705753 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 16.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -445.801037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.497956 (E_RNA) where: Base-Base interactions energy: -309.950 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.032 local terms energy: -147.515983 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -434.074554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.074554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.459059 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.769 local terms energy: -144.361215 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 13.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -399.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.094034 (E_RNA) where: Base-Base interactions energy: -289.746 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.388 local terms energy: -122.960074 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 14.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -413.361319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.064886 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -117.957 Base-Backbone interact. energy: -1.038 local terms energy: -133.022526 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 17.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -317.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.563816 (E_RNA) where: Base-Base interactions energy: -210.314 where: short stacking energy: -88.769 Base-Backbone interact. energy: -0.549 local terms energy: -120.700717 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 13.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -276.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539302 (E_RNA) where: Base-Base interactions energy: -189.651 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.004 local terms energy: -97.884219 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -189.400212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.400212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.399838 (E_RNA) where: Base-Base interactions energy: -102.712 where: short stacking energy: -52.963 Base-Backbone interact. energy: 1.385 local terms energy: -93.072656 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -133.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.937769 (E_RNA) where: Base-Base interactions energy: -81.868 where: short stacking energy: -39.324 Base-Backbone interact. energy: -0.323 local terms energy: -68.206779 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -482.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387822 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.791497 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 18.837 (S_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: 491 Temperature: 0.950000 Total energy: -451.760655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.740249 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.091 local terms energy: -145.042936 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -463.736484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.736484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.374869 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.022 local terms energy: -152.520591 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 15.638 (S_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: 491 Temperature: 1.050000 Total energy: -437.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224375 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.495 local terms energy: -143.958028 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 13.508 (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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -385.427971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.545944 (E_RNA) where: Base-Base interactions energy: -273.028 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.980 local terms energy: -127.537710 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -396.491286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.261392 (E_RNA) where: Base-Base interactions energy: -277.868 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.843 local terms energy: -136.490566 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -346.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.720865 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.535 local terms energy: -117.118532 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -271.581135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.581135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.310372 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.216 local terms energy: -97.128598 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 17.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -194.158718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.463772 (E_RNA) where: Base-Base interactions energy: -107.293 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.592 local terms energy: -93.578952 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -149.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.261176 (E_RNA) where: Base-Base interactions energy: -69.672 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.887 local terms energy: -93.702209 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -455.198841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.198841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656181 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.155 local terms energy: -149.744598 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -467.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.471839 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.106 local terms energy: -154.467965 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 17.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -462.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.511262 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.068 local terms energy: -138.499953 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -426.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.502417 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.608 local terms energy: -131.038288 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -397.354614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.354614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.913435 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -116.590 Base-Backbone interact. energy: -1.122 local terms energy: -128.612521 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -347.866337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.051361 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.381 local terms energy: -122.929514 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 13.185 (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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -320.470052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203270 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.629 local terms energy: -113.040072 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 21.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -292.439680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.491879 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -89.757 Base-Backbone interact. energy: 0.079 local terms energy: -107.173286 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 14.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -191.321009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.321009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.750998 (E_RNA) where: Base-Base interactions energy: -100.257 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.483 local terms energy: -101.213234 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -156.816342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.816342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.021281 (E_RNA) where: Base-Base interactions energy: -80.860 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.522 local terms energy: -80.639500 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -458.580537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.580537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.032507 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.052 local terms energy: -154.618142 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -472.221956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.221956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567789 (E_RNA) where: Base-Base interactions energy: -344.864 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.026 local terms energy: -146.050311 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -461.218291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.274883 (E_RNA) where: Base-Base interactions energy: -332.833 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.094 local terms energy: -148.839420 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 17.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -424.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.551398 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.095 local terms energy: -131.880483 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 13.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -389.712493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.712493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.259949 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.182 local terms energy: -132.280717 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 16.547 (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: 493 Temperature: 1.150000 Total energy: -398.730602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.730602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.210403 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.518 local terms energy: -138.212744 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 17.480 (S_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: 493 Temperature: 1.200000 Total energy: -343.325807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738861 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.487 local terms energy: -125.151227 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -282.681579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.681579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.045505 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -81.540 Base-Backbone interact. energy: 0.180 local terms energy: -108.153632 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -187.451373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.451373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.279747 (E_RNA) where: Base-Base interactions energy: -95.620 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.257 local terms energy: -98.509619 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -173.844985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.844985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.744983 (E_RNA) where: Base-Base interactions energy: -92.153 where: short stacking energy: -55.602 Base-Backbone interact. energy: 0.711 local terms energy: -92.302645 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -483.522227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031966 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.116 local terms energy: -152.567483 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 16.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -444.613600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.613600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.390881 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.081 local terms energy: -132.597053 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 13.777 (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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -448.538013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.538013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469813 (E_RNA) where: Base-Base interactions energy: -319.284 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.495 local terms energy: -147.681281 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 17.932 (S_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: 494 Temperature: 1.050000 Total energy: -416.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.472551 (E_RNA) where: Base-Base interactions energy: -291.608 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.693 local terms energy: -137.684270 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -424.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.457285 (E_RNA) where: Base-Base interactions energy: -295.943 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.468 local terms energy: -145.045705 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 17.198 (S_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: 494 Temperature: 1.150000 Total energy: -342.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460530 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -97.245 Base-Backbone interact. energy: -0.701 local terms energy: -109.055201 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -323.331700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.331700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.064755 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.166 local terms energy: -110.489266 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -256.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.358809 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.252 local terms energy: -96.055795 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -180.517590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.517590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.192899 (E_RNA) where: Base-Base interactions energy: -95.214 where: short stacking energy: -44.721 Base-Backbone interact. energy: 4.105 local terms energy: -98.869709 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -212.611961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.611961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.949023 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.423 local terms energy: -82.464236 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -480.586752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246843 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.576 local terms energy: -168.985138 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 18.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -464.381427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540530 (E_RNA) where: Base-Base interactions energy: -338.052 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.103 local terms energy: -143.385610 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 17.159 (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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -444.552530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.552530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549392 (E_RNA) where: Base-Base interactions energy: -308.966 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.071 local terms energy: -146.513219 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 10.997 (S_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: 495 Temperature: 1.050000 Total energy: -426.292716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.292716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.147770 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -120.427 Base-Backbone interact. energy: -1.527 local terms energy: -141.476975 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -434.141274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.141274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525299 (E_RNA) where: Base-Base interactions energy: -307.815 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.730 local terms energy: -137.980006 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 12.384 (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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -315.811548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.811548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.006936 (E_RNA) where: Base-Base interactions energy: -213.871 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.677 local terms energy: -115.022378 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 13.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -342.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.909922 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.133 local terms energy: -116.223687 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -200.876514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.574107 (E_RNA) where: Base-Base interactions energy: -110.118 where: short stacking energy: -61.582 Base-Backbone interact. energy: -1.461 local terms energy: -102.199864 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -246.644219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.644219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217598 (E_RNA) where: Base-Base interactions energy: -162.257 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.132 local terms energy: -95.365624 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -244.199533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.199533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.712521 (E_RNA) where: Base-Base interactions energy: -161.947 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.955 local terms energy: -90.810678 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -481.121396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.121396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792408 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.334 local terms energy: -161.776276 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -462.101939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.713800 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.505 local terms energy: -139.571826 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -438.316935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.316935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.424090 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.161 local terms energy: -133.466032 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 16.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -433.112928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.112928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984637 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.138 local terms energy: -131.124106 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 19.872 (S_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: 496 Temperature: 1.100000 Total energy: -429.644746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.441424 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.017 local terms energy: -131.782529 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 15.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -353.853190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.791682 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.387 local terms energy: -117.975895 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 18.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -349.421138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.421138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.458312 (E_RNA) where: Base-Base interactions energy: -241.750 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.279 local terms energy: -120.429590 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 13.037 (S_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: 496 Temperature: 1.250000 Total energy: -206.369004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.369004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.154179 (E_RNA) where: Base-Base interactions energy: -110.326 where: short stacking energy: -62.379 Base-Backbone interact. energy: -1.275 local terms energy: -102.552986 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -239.622921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.512395 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.636 local terms energy: -103.412137 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 13.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -232.240408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.240408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.974664 (E_RNA) where: Base-Base interactions energy: -147.259 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.796 local terms energy: -95.919066 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -476.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142115 (E_RNA) where: Base-Base interactions energy: -343.814 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.007 local terms energy: -148.321660 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -463.716500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.716500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671787 (E_RNA) where: Base-Base interactions energy: -328.283 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.014 local terms energy: -153.375066 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 17.955 (S_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: 497 Temperature: 1.000000 Total energy: -432.110186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.110186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.315738 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -124.184 Base-Backbone interact. energy: 0.174 local terms energy: -144.248417 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 22.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -437.414336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.414336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.699826 (E_RNA) where: Base-Base interactions energy: -308.214 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.001 local terms energy: -147.702571 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -428.304594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.304594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019386 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.421 local terms energy: -141.841658 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 22.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -330.763102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.763102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.993775 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.972 local terms energy: -124.593828 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -320.722542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.652832 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.304 local terms energy: -110.098942 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 13.930 (S_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: 497 Temperature: 1.250000 Total energy: -283.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.302683 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.201 local terms energy: -103.084555 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -202.453721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.453721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.622626 (E_RNA) where: Base-Base interactions energy: -124.558 where: short stacking energy: -53.550 Base-Backbone interact. energy: -0.341 local terms energy: -84.724193 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -220.421992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.421992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341090 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -63.167 Base-Backbone interact. energy: 0.025 local terms energy: -95.429894 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -477.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.099320 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -142.661 Base-Backbone interact. energy: 3.664 local terms energy: -156.337101 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 15.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -469.153518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.153518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.862397 (E_RNA) where: Base-Base interactions energy: -342.664 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.022 local terms energy: -145.175859 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 18.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -444.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.670311 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.100 local terms energy: -150.954363 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 16.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -425.979678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.979678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.059990 (E_RNA) where: Base-Base interactions energy: -310.501 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.140 local terms energy: -133.928189 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 18.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -438.841517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.841517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701011 (E_RNA) where: Base-Base interactions energy: -318.923 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.149 local terms energy: -136.817331 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 16.859 (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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -327.562921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.562921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678672 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.821 local terms energy: -100.162316 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -329.235048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.235048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.071059 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.414 local terms energy: -107.372241 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 22.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -247.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.885916 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -76.480 Base-Backbone interact. energy: -2.040 local terms energy: -99.087227 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -255.360094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.360094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.874754 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -71.143 Base-Backbone interact. energy: -0.164 local terms energy: -109.465619 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -187.166698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.166698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.964527 (E_RNA) where: Base-Base interactions energy: -102.241 where: short stacking energy: -42.854 Base-Backbone interact. energy: 1.949 local terms energy: -90.672932 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -480.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395835 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.248 local terms energy: -154.737658 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -455.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.724163 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.305 local terms energy: -154.186573 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -455.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353256 (E_RNA) where: Base-Base interactions energy: -317.114 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.257 local terms energy: -152.982504 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 14.833 (S_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: 499 Temperature: 1.050000 Total energy: -444.192499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.192499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761939 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.154 local terms energy: -137.623030 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 19.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -430.311045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.287334 (E_RNA) where: Base-Base interactions energy: -314.429 where: short stacking energy: -136.431 Base-Backbone interact. energy: -1.412 local terms energy: -135.446996 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 20.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -337.910138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.920226 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.217 local terms energy: -110.000984 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 9.010 (S_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: 499 Temperature: 1.200000 Total energy: -323.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.439510 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -89.335 Base-Backbone interact. energy: 2.687 local terms energy: -121.690454 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -251.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.011291 (E_RNA) where: Base-Base interactions energy: -163.450 where: short stacking energy: -70.319 Base-Backbone interact. energy: -1.302 local terms energy: -94.259940 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -260.738416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.738416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105290 (E_RNA) where: Base-Base interactions energy: -173.204 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.292 local terms energy: -104.608778 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -177.905058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.271102 (E_RNA) where: Base-Base interactions energy: -99.705 where: short stacking energy: -56.009 Base-Backbone interact. energy: -1.385 local terms energy: -88.181478 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -465.010755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.010755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.943647 (E_RNA) where: Base-Base interactions energy: -323.510 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.019 local terms energy: -158.414992 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -469.395033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.395033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722617 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.023 local terms energy: -157.897131 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 19.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -458.774405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237550 (E_RNA) where: Base-Base interactions energy: -325.636 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.009 local terms energy: -151.703274 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 17.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -456.962263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.962263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941121 (E_RNA) where: Base-Base interactions energy: -324.745 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.494 local terms energy: -151.690933 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 18.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -419.262320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.262320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.795840 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.609 local terms energy: -135.960290 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 14.534 (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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -323.267534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.267534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.192481 (E_RNA) where: Base-Base interactions energy: -219.870 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.407 local terms energy: -108.914830 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -317.926783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.281772 (E_RNA) where: Base-Base interactions energy: -210.144 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.689 local terms energy: -121.449169 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 14.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -235.006582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.006582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.070785 (E_RNA) where: Base-Base interactions energy: -141.611 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.334 local terms energy: -105.126083 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -256.000810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.000810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.413697 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.275 local terms energy: -93.921973 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -154.620811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.620811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.381046 (E_RNA) where: Base-Base interactions energy: -79.813 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.101 local terms energy: -80.467031 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -462.722039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.722039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.109147 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.052 local terms energy: -154.722069 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -473.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232706 (E_RNA) where: Base-Base interactions energy: -334.604 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.009 local terms energy: -157.619665 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 18.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -463.606911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.606911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620981 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.297 local terms energy: -149.191371 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 19.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -447.437526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.437526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.821712 (E_RNA) where: Base-Base interactions energy: -319.983 where: short stacking energy: -135.398 Base-Backbone interact. energy: 1.623 local terms energy: -142.461851 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -414.608764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.957814 (E_RNA) where: Base-Base interactions energy: -305.717 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.887 local terms energy: -129.353668 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 21.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -308.130359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271349 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -87.665 Base-Backbone interact. energy: 0.847 local terms energy: -103.229002 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 12.141 (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: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -290.236347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.236347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.861490 (E_RNA) where: Base-Base interactions energy: -186.719 where: short stacking energy: -80.940 Base-Backbone interact. energy: 2.997 local terms energy: -111.139366 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 4.625 (S_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: 501 Temperature: 1.250000 Total energy: -289.875052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.986348 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -77.360 Base-Backbone interact. energy: -0.400 local terms energy: -105.569581 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -253.066332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.066332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.396261 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -70.020 Base-Backbone interact. energy: -1.090 local terms energy: -104.054222 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -166.515043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.515043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.137934 (E_RNA) where: Base-Base interactions energy: -85.354 where: short stacking energy: -46.349 Base-Backbone interact. energy: 2.533 local terms energy: -88.316576 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 2.181 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21801711 moves confirmed later: 23659297 all moves confirmed: 45461008 percent of confirmed moves: 5.682626 current total energy: -426.035671 recalc. total energy: -426.035671 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 34962221 moves confirmed later: 39889391 all moves confirmed: 74851612 percent of confirmed moves: 9.356452 current total energy: -424.239991 recalc. total energy: -424.239991 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24377382 moves confirmed later: 26805328 all moves confirmed: 51182710 percent of confirmed moves: 6.397839 current total energy: -430.481822 recalc. total energy: -430.481822 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29515109 moves confirmed later: 33147670 all moves confirmed: 62662779 percent of confirmed moves: 7.832847 current total energy: -386.960827 recalc. total energy: -386.960827 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27886907 moves confirmed later: 31493651 all moves confirmed: 59380558 percent of confirmed moves: 7.422570 current total energy: -328.058695 recalc. total energy: -328.058695 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 26470560 moves confirmed later: 29441578 all moves confirmed: 55912138 percent of confirmed moves: 6.989017 current total energy: -248.028059 recalc. total energy: -248.028059 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 40267608 moves confirmed later: 46684648 all moves confirmed: 86952256 percent of confirmed moves: 10.869032 current total energy: -195.600072 recalc. total energy: -195.600072 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29813705 moves confirmed later: 33620724 all moves confirmed: 63434429 percent of confirmed moves: 7.929304 current total energy: -156.043108 recalc. total energy: -156.043108 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 41888566 moves confirmed later: 48294460 all moves confirmed: 90183026 percent of confirmed moves: 11.272878 current total energy: -65.510791 recalc. total energy: -65.510791 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 27532659 moves confirmed later: 30872057 all moves confirmed: 58404716 percent of confirmed moves: 7.300590 current total energy: -179.066193 recalc. total energy: -179.066193 out arg RESULTS//1/VP1-997354cc_01 Time of doing 8000000 iterations: 6140.995 seconds